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PUBCHEM-ZINC01435961

 MMsINC code: MMs02805348
Type: Neutral
Formula: C7H10N2O
SMILES:   OCc1cccc(N)c1N
InChI:   InChI=1/C7H10N2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.17 g/mol  logS: -0.59766  SlogP: 0.6097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179502  Sterimol/B1: 2.37308  Sterimol/B2: 2.37602  Sterimol/B3: 2.56309
  Sterimol/B4: 6.1095  Sterimol/L: 10.3274 
 
 Surface and Volume Properties
  Accessible surface: 317.211  Positive charged surface: 219.547  Negative charged surface: 97.6641  Volume: 135.75
  Hydrophobic surface: 164.549  Hydrophilic surface: 152.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.