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CHEMBRIDGE-ZINC00055325

 MMsINC code: MMs00585097
Type: Neutral
Formula: C12H13N3O2
SMILES:   O=[N+]([O-])c1c(n(nc1C)Cc1ccccc1)C
InChI:   InChI=1/C12H13N3O2/c1-9-12(15(16)17)10(2)14(13-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=63.2289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -2.89984  SlogP: 2.72284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147865  Sterimol/B1: 2.45314  Sterimol/B2: 3.62423  Sterimol/B3: 4.26886
  Sterimol/B4: 6.49834  Sterimol/L: 12.4675 
 
 Surface and Volume Properties
  Accessible surface: 444.435  Positive charged surface: 231.002  Negative charged surface: 213.433  Volume: 223
  Hydrophobic surface: 340.943  Hydrophilic surface: 103.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.