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


IBS-ZINC04079869

 MMsINC code: MMs01878603
Type: Neutral
Formula: C19H18N6O
SMILES:   O=C(NCc1ccccc1)C=1C(n2ncnc2NC=1C)c1cccnc1
InChI:   InChI=1/C19H18N6O/c1-13-16(18(26)21-10-14-6-3-2-4-7-14)17(15-8-5-9-20-11-15)25-19(24-13)22-12-23-25/h2-9,11-12,17H,10H2,1H3,(H,21,26)(H,22,23,24)/t17-/m1/s1

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)=65.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.394 g/mol  logS: -3.46298  SlogP: 2.6403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127255  Sterimol/B1: 2.19209  Sterimol/B2: 3.34151  Sterimol/B3: 4.57514
  Sterimol/B4: 9.12674  Sterimol/L: 15.9394 
 
 Surface and Volume Properties
  Accessible surface: 573.021  Positive charged surface: 366.017  Negative charged surface: 207.004  Volume: 328.5
  Hydrophobic surface: 417.828  Hydrophilic surface: 155.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.