logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05974293

 MMsINC code: MMs03469954
Type: Ionized
Formula: C19H18N6O+2
SMILES:   o1c2c(cc(cc2)C(=[NH2+])N)cc1\C=C\c1[nH]c2cc(ccc2n1)C(=[NH2+]
)N
InChI:   InChI=1/C19H16N6O/c20-18(21)10-2-5-16-12(7-10)8-13(26-16)3-6-17-24-14-4-1-11(19(22)23)9-15(14)25-17/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)/p+2/b6-3+

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=26.0886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.394 g/mol  logS: -6.33891  SlogP: -0.5917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00966027  Sterimol/B1: 2.39865  Sterimol/B2: 3.05789  Sterimol/B3: 3.07028
  Sterimol/B4: 5.69239  Sterimol/L: 21.8172 
 
 Surface and Volume Properties
  Accessible surface: 633.578  Positive charged surface: 424.112  Negative charged surface: 203.701  Volume: 328.375
  Hydrophobic surface: 339.094  Hydrophilic surface: 294.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03469953
PUBCHEM-ZINC05974293