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APOLLO-ZINC00155084

 MMsINC code: MMs00044527
Type: Neutral
Formula: C13H7N3O2
SMILES:   O1c2c(cccc2)C(=O)c2cc(C#N)c(nc12)N
InChI:   InChI=1/C13H7N3O2/c14-6-7-5-9-11(17)8-3-1-2-4-10(8)18-13(9)16-12(7)15/h1-5H,(H2,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.218 g/mol  logS: -3.44283  SlogP: 1.87218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00414682  Sterimol/B1: 2.097  Sterimol/B2: 2.54503  Sterimol/B3: 3.93172
  Sterimol/B4: 4.55506  Sterimol/L: 13.9331 
 
 Surface and Volume Properties
  Accessible surface: 424.911  Positive charged surface: 226.629  Negative charged surface: 198.282  Volume: 210.125
  Hydrophobic surface: 218.582  Hydrophilic surface: 206.329
 
 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.