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PUBCHEM-ZINC05138393

 MMsINC code: MMs03210383
Type: Neutral
Formula: C9H14N2O
SMILES:   O(C(C)C)c1ccc(N)cc1N
InChI:   InChI=1/C9H14N2O/c1-6(2)12-9-4-3-7(10)5-8(9)11/h3-6H,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.224 g/mol  logS: -1.53144  SlogP: 1.6382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710663  Sterimol/B1: 2.23357  Sterimol/B2: 2.93342  Sterimol/B3: 4.21819
  Sterimol/B4: 5.59697  Sterimol/L: 11.8119 
 
 Surface and Volume Properties
  Accessible surface: 377.353  Positive charged surface: 271.57  Negative charged surface: 105.784  Volume: 174.25
  Hydrophobic surface: 215.494  Hydrophilic surface: 161.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.