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ASINEX-ZINC04587443

 MMsINC code: MMs00353837
Type: Neutral
Formula: C11H12N4O3
SMILES:   O(C)c1ccc(Nc2n(cnc2[N+](=O)[O-])C)cc1
InChI:   InChI=1/C11H12N4O3/c1-14-7-12-10(15(16)17)11(14)13-8-3-5-9(18-2)6-4-8/h3-7,13H,1-2H3

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Potential Energy
Epot(MMFF94)=99.1623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.242 g/mol  logS: -2.96656  SlogP: 2.4397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188216  Sterimol/B1: 2.20987  Sterimol/B2: 2.4386  Sterimol/B3: 5.43033
  Sterimol/B4: 6.7794  Sterimol/L: 12.7194 
 
 Surface and Volume Properties
  Accessible surface: 451.81  Positive charged surface: 295.232  Negative charged surface: 156.579  Volume: 222.125
  Hydrophobic surface: 321.039  Hydrophilic surface: 130.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.