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IBS-ZINC02440156

 MMsINC code: MMs01865129
Type: Neutral
Formula: C19H18N6O
SMILES:   O=C(NCc1ccccc1)C1C(n2ncnc2NC1=C)c1ncccc1
InChI:   InChI=1/C19H18N6O/c1-13-16(18(26)21-11-14-7-3-2-4-8-14)17(15-9-5-6-10-20-15)25-19(24-13)22-12-23-25/h2-10,12,16-17H,1,11H2,(H,21,26)(H,22,23,24)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.394 g/mol  logS: -3.34584  SlogP: 2.4962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113762  Sterimol/B1: 2.48729  Sterimol/B2: 4.24913  Sterimol/B3: 5.95044
  Sterimol/B4: 6.60493  Sterimol/L: 16.4056 
 
 Surface and Volume Properties
  Accessible surface: 596.111  Positive charged surface: 386.569  Negative charged surface: 209.542  Volume: 330.25
  Hydrophobic surface: 427.642  Hydrophilic surface: 168.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.