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NCID-ZINC01655484

 MMsINC code: MMs02294086
Type: Neutral
Formula: C7H7NO
SMILES:   O=Cc1cc(N)ccc1
InChI:   InChI=1/C7H7NO/c8-7-3-1-2-6(4-7)5-9/h1-5H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.139 g/mol  logS: -1.11187  SlogP: 1.0813  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.34343e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09872  Sterimol/B3: 2.56409
  Sterimol/B4: 5.34542  Sterimol/L: 9.83416 
 
 Surface and Volume Properties
  Accessible surface: 294.587  Positive charged surface: 180.457  Negative charged surface: 114.13  Volume: 122.25
  Hydrophobic surface: 172.113  Hydrophilic surface: 122.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.