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PUBCHEM-ZINC00331033

 MMsINC code: MMs02656625
Type: Neutral
Formula: C7H10N2O
SMILES:   [O-][n+]1c(cc(nc1C)C)C
InChI:   InChI=1/C7H10N2O/c1-5-4-6(2)9(10)7(3)8-5/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.17 g/mol  logS: -1.2401  SlogP: 0.64026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062151  Sterimol/B1: 2.51214  Sterimol/B2: 2.51365  Sterimol/B3: 4.02518
  Sterimol/B4: 5.30719  Sterimol/L: 9.35037 
 
 Surface and Volume Properties
  Accessible surface: 330.443  Positive charged surface: 203.211  Negative charged surface: 127.231  Volume: 141.625
  Hydrophobic surface: 283.31  Hydrophilic surface: 47.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.