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PUBCHEM-ZINC01566240

 MMsINC code: MMs02814653
Type: Neutral
Formula: C20H16N4O2
SMILES:   O=C(N1C=CN(C(=O)c2ccccc2)C1c1[nH]ccn1)c1ccccc1
InChI:   InChI=1/C20H16N4O2/c25-19(15-7-3-1-4-8-15)23-13-14-24(18(23)17-21-11-12-22-17)20(26)16-9-5-2-6-10-16/h1-14,18H,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -3.53233  SlogP: 3.2734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593411  Sterimol/B1: 3.47848  Sterimol/B2: 3.77283  Sterimol/B3: 4.79181
  Sterimol/B4: 5.46174  Sterimol/L: 16.7343 
 
 Surface and Volume Properties
  Accessible surface: 548.675  Positive charged surface: 307.084  Negative charged surface: 241.591  Volume: 318.25
  Hydrophobic surface: 461.396  Hydrophilic surface: 87.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.