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CHEMDIV-ZINC04910435

 MMsINC code: MMs00964334
Type: Neutral
Formula: C15H11N5O
SMILES:   Oc1ccc(NC2=Nc3c(-n4c2nnc4)cccc3)cc1
InChI:   InChI=1/C15H11N5O/c21-11-7-5-10(6-8-11)17-14-15-19-16-9-20(15)13-4-2-1-3-12(13)18-14/h1-9,21H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.287 g/mol  logS: -3.41424  SlogP: 2.4767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232148  Sterimol/B1: 2.38933  Sterimol/B2: 2.55613  Sterimol/B3: 3.08474
  Sterimol/B4: 8.05619  Sterimol/L: 13.9625 
 
 Surface and Volume Properties
  Accessible surface: 481.996  Positive charged surface: 270.633  Negative charged surface: 211.363  Volume: 250
  Hydrophobic surface: 354.678  Hydrophilic surface: 127.318
 
 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.