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ASINEX-ZINC01420525

 MMsINC code: MMs00254061
Type: Neutral
Formula: C7H7NO
SMILES:   O=Cc1ccncc1C
InChI:   InChI=1/C7H7NO/c1-6-4-8-3-2-7(6)5-9/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.139 g/mol  logS: -0.29332  SlogP: 1.20252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0319003  Sterimol/B1: 2.10211  Sterimol/B2: 2.51227  Sterimol/B3: 3.63447
  Sterimol/B4: 5.24824  Sterimol/L: 8.76526 
 
 Surface and Volume Properties
  Accessible surface: 287.906  Positive charged surface: 197.976  Negative charged surface: 89.9304  Volume: 123.125
  Hydrophobic surface: 213.903  Hydrophilic surface: 74.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.