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APOLLO-ZINC00158940

 MMsINC code: MMs00045226
Type: Neutral
Formula: C11H8N2O2
SMILES:   o1nc(C)c(N=C=O)c1-c1ccccc1
InChI:   InChI=1/C11H8N2O2/c1-8-10(12-7-14)11(15-13-8)9-5-3-2-4-6-9/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.197 g/mol  logS: -2.67011  SlogP: 2.61732  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00770841  Sterimol/B1: 2.09958  Sterimol/B2: 2.51202  Sterimol/B3: 3.43205
  Sterimol/B4: 4.88252  Sterimol/L: 12.3687 
 
 Surface and Volume Properties
  Accessible surface: 391.715  Positive charged surface: 208.427  Negative charged surface: 183.288  Volume: 186
  Hydrophobic surface: 291.578  Hydrophilic surface: 100.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.