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NCID-ZINC01645990

 MMsINC code: MMs02286662
Type: Neutral
Formula: C14H12N4O
SMILES:   O=C1NN=C(N1Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C14H12N4O/c19-14-16-15-13(11-7-3-1-4-8-11)18(14)17-12-9-5-2-6-10-12/h1-10,17H,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -3.53023  SlogP: 2.4005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132424  Sterimol/B1: 2.51081  Sterimol/B2: 3.65614  Sterimol/B3: 3.67497
  Sterimol/B4: 7.8789  Sterimol/L: 12.8015 
 
 Surface and Volume Properties
  Accessible surface: 466.69  Positive charged surface: 245.237  Negative charged surface: 221.453  Volume: 238
  Hydrophobic surface: 342.916  Hydrophilic surface: 123.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.