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PUBCHEM-ZINC01442735

 MMsINC code: MMs02806070
Type: Neutral
Formula: C9H12N2O
SMILES:   O(C)c1cc(ccc1)CC(N)=N
InChI:   InChI=1/C9H12N2O/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H3,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.208 g/mol  logS: -1.94961  SlogP: 1.17364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0795971  Sterimol/B1: 2.36209  Sterimol/B2: 3.10222  Sterimol/B3: 3.36219
  Sterimol/B4: 5.40757  Sterimol/L: 12.124 
 
 Surface and Volume Properties
  Accessible surface: 372.287  Positive charged surface: 266.051  Negative charged surface: 106.236  Volume: 168.625
  Hydrophobic surface: 250.318  Hydrophilic surface: 121.969
 
 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


MMs02806071
PUBCHEM-ZINC01442735