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CHEMBLOCK-ZINC04709232

 MMsINC code: MMs00571839
Type: Neutral
Formula: C11H9N3O3
SMILES:   o1nc(C)c([N+](=O)[O-])c1\C=C\c1ccncc1
InChI:   InChI=1/C11H9N3O3/c1-8-11(14(15)16)10(17-13-8)3-2-9-4-6-12-7-5-9/h2-7H,1H3/b3-2+

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Potential Energy
Epot(MMFF94)=60.4418 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: 0.0118231  Sterimol/B1: 2.86189  Sterimol/B2: 2.86842  Sterimol/B3: 3.39057
  Sterimol/B4: 4.57671  Sterimol/L: 14.1534 
 
 Surface and Volume Properties
  Accessible surface: 441.862  Positive charged surface: 225.263  Negative charged surface: 216.599  Volume: 205.5
  Hydrophobic surface: 322.729  Hydrophilic surface: 119.133
 
 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.