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CHEMBRIDGE-ZINC04820803

 MMsINC code: MMs00792981
Type: Neutral
Formula: C11H9N3O3
SMILES:   o1nc(C)c([N+](=O)[O-])c1\C=C/c1cccnc1
InChI:   InChI=1/C11H9N3O3/c1-8-11(14(15)16)10(17-13-8)5-4-9-3-2-6-12-7-9/h2-7H,1H3/b5-4-

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Potential Energy
Epot(MMFF94)=86.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.211 g/mol  logS: -2.27691  SlogP: 2.45662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640658  Sterimol/B1: 2.50127  Sterimol/B2: 2.50428  Sterimol/B3: 3.44634
  Sterimol/B4: 6.16537  Sterimol/L: 12.0143 
 
 Surface and Volume Properties
  Accessible surface: 420.331  Positive charged surface: 220.825  Negative charged surface: 199.506  Volume: 203.125
  Hydrophobic surface: 310.569  Hydrophilic surface: 109.762
 
 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.