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ACROSORGANICS-ZINC01587582

 MMsINC code: MMs00009601
Type: Neutral
Formula: C7H7NO
SMILES:   O=C(C)c1cccnc1
InChI:   InChI=1/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.139 g/mol  logS: -0.43901  SlogP: 1.2842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211941  Sterimol/B1: 2.37442  Sterimol/B2: 2.37569  Sterimol/B3: 3.27101
  Sterimol/B4: 3.89788  Sterimol/L: 9.95865 
 
 Surface and Volume Properties
  Accessible surface: 291.679  Positive charged surface: 187.922  Negative charged surface: 103.758  Volume: 124.625
  Hydrophobic surface: 236.74  Hydrophilic surface: 54.939
 
 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.