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ENAMINE-ZINC06588703

 MMsINC code: MMs01679717
Type: Neutral
Formula: C8H5N3O
SMILES:   Oc1nc2n(C=CC=C2)c1C#N
InChI:   InChI=1/C8H5N3O/c9-5-6-8(12)10-7-3-1-2-4-11(6)7/h1-4,12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.148 g/mol  logS: -1.06888  SlogP: 0.957884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0067885  Sterimol/B1: 2.1278  Sterimol/B2: 2.28726  Sterimol/B3: 3.48957
  Sterimol/B4: 4.91458  Sterimol/L: 10.0982 
 
 Surface and Volume Properties
  Accessible surface: 335.229  Positive charged surface: 160.573  Negative charged surface: 174.656  Volume: 144.875
  Hydrophobic surface: 175.47  Hydrophilic surface: 159.759
 
 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.