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PUBCHEM-ZINC01444885

 MMsINC code: MMs02806293
Type: Neutral
Formula: C9H12N2O
SMILES:   O(CC)c1cc(ccc1)C(N)=N
InChI:   InChI=1/C9H12N2O/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H3,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.208 g/mol  logS: -2.21535  SlogP: 1.36937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148084  Sterimol/B1: 2.37531  Sterimol/B2: 2.37653  Sterimol/B3: 3.35862
  Sterimol/B4: 5.30212  Sterimol/L: 13.0007 
 
 Surface and Volume Properties
  Accessible surface: 374.717  Positive charged surface: 239.812  Negative charged surface: 134.905  Volume: 168.75
  Hydrophobic surface: 229.693  Hydrophilic surface: 145.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02806294
PUBCHEM-ZINC01444885