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APOLLO-ZINC00157994

 MMsINC code: MMs00044705
Type: Neutral
Formula: C9H8N2O2
SMILES:   Oc1cc(C(=O)C)c(C#N)c(N)c1
InChI:   InChI=1/C9H8N2O2/c1-5(12)7-2-6(13)3-9(11)8(7)4-10/h2-3,13H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -1.40701  SlogP: 1.04868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020246  Sterimol/B1: 2.34386  Sterimol/B2: 2.40415  Sterimol/B3: 5.03757
  Sterimol/B4: 5.38726  Sterimol/L: 10.692 
 
 Surface and Volume Properties
  Accessible surface: 358.291  Positive charged surface: 209.68  Negative charged surface: 148.611  Volume: 163
  Hydrophobic surface: 160.237  Hydrophilic surface: 198.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.