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


IBS-ZINC00123658

 MMsINC code: MMs01730370
Type: Neutral
Formula: C18H15N5O3
SMILES:   O=C(N\N=C\c1n(ccc1)-c1ccc([N+](=O)[O-])cc1)c1ccc(nc1)C
InChI:   InChI=1/C18H15N5O3/c1-13-4-5-14(11-19-13)18(24)21-20-12-17-3-2-10-22(17)15-6-8-16(9-7-15)23(25)26/h2-12H,1H3,(H,21,24)/b20-12+

Download   format file 
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)=135.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.35 g/mol  logS: -3.69764  SlogP: 2.85282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202878  Sterimol/B1: 2.91264  Sterimol/B2: 3.30933  Sterimol/B3: 4.6224
  Sterimol/B4: 8.17552  Sterimol/L: 17.2941 
 
 Surface and Volume Properties
  Accessible surface: 619.352  Positive charged surface: 310.975  Negative charged surface: 308.377  Volume: 322.25
  Hydrophobic surface: 427.879  Hydrophilic surface: 191.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01730371
IBS-ZINC00123658