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CHEMDIV-ZINC06802993

 MMsINC code: MMs01030122
Type: Neutral
Formula: C16H13N5O
SMILES:   Oc1cc(NC2=Nc3c(-n4c2nnc4)cc(cc3)C)ccc1
InChI:   InChI=1/C16H13N5O/c1-10-5-6-13-14(7-10)21-9-17-20-16(21)15(19-13)18-11-3-2-4-12(22)8-11/h2-9,22H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.314 g/mol  logS: -3.88816  SlogP: 2.78512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333632  Sterimol/B1: 2.63763  Sterimol/B2: 3.01582  Sterimol/B3: 3.51904
  Sterimol/B4: 7.45513  Sterimol/L: 14.768 
 
 Surface and Volume Properties
  Accessible surface: 505.87  Positive charged surface: 293.151  Negative charged surface: 212.719  Volume: 268.875
  Hydrophobic surface: 381.473  Hydrophilic surface: 124.397
 
 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.