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PUBCHEM-ZINC05276996

 MMsINC code: MMs03230677
Type: Neutral
Formula: C15H13N3O2
SMILES:   O(C(=O)c1ccc(cc1)-c1cc(nc(N)c1C#N)C)C
InChI:   InChI=1/C15H13N3O2/c1-9-7-12(13(8-16)14(17)18-9)10-3-5-11(6-4-10)15(19)20-2/h3-7H,1-2H3,(H2,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.288 g/mol  logS: -3.63131  SlogP: 2.2975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364804  Sterimol/B1: 2.1924  Sterimol/B2: 2.24056  Sterimol/B3: 3.54935
  Sterimol/B4: 7.47482  Sterimol/L: 15.3403 
 
 Surface and Volume Properties
  Accessible surface: 507.36  Positive charged surface: 326.59  Negative charged surface: 176.493  Volume: 256.375
  Hydrophobic surface: 329.87  Hydrophilic surface: 177.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.