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ASINEX-ZINC04859458

 MMsINC code: MMs00386690
Type: Neutral
Formula: C11H13N3O3
SMILES:   O=C1N(CCC1)CNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H13N3O3/c15-11-2-1-7-13(11)8-12-9-3-5-10(6-4-9)14(16)17/h3-6,12H,1-2,7-8H2

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Potential Energy
Epot(MMFF94)=44.6772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.243 g/mol  logS: -1.97618  SlogP: 1.5866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113696  Sterimol/B1: 2.41931  Sterimol/B2: 2.96674  Sterimol/B3: 4.14736
  Sterimol/B4: 5.36683  Sterimol/L: 13.7627 
 
 Surface and Volume Properties
  Accessible surface: 437.898  Positive charged surface: 260.363  Negative charged surface: 177.535  Volume: 212.125
  Hydrophobic surface: 298.112  Hydrophilic surface: 139.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.