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PUBCHEM-ZINC06079886

 MMsINC code: MMs03532489
Type: Neutral
Formula: C9H14N2O2
SMILES:   OC(C(N)CO)c1ccc(N)cc1
InChI:   InChI=1/C9H14N2O2/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8-9,12-13H,5,10-11H2/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -0.3656  SlogP: -0.2827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926031  Sterimol/B1: 2.46714  Sterimol/B2: 2.56373  Sterimol/B3: 3.86314
  Sterimol/B4: 4.68212  Sterimol/L: 12.8267 
 
 Surface and Volume Properties
  Accessible surface: 385.781  Positive charged surface: 272.209  Negative charged surface: 113.572  Volume: 180
  Hydrophobic surface: 190.58  Hydrophilic surface: 195.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03532490
PUBCHEM-ZINC06079886