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ENAMINE-ZINC02702551

 MMsINC code: MMs01286050
Type: Neutral
Formula: C11H9N5O2
SMILES:   O=[N+]([O-])c1ccccc1\C=C\C=N\n1cnnc1
InChI:   InChI=1/C11H9N5O2/c17-16(18)11-6-2-1-4-10(11)5-3-7-14-15-8-12-13-9-15/h1-9H/b5-3+,14-7+

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Potential Energy
Epot(MMFF94)=75.3183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.226 g/mol  logS: -3.18058  SlogP: 1.7336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254527  Sterimol/B1: 2.53341  Sterimol/B2: 2.90417  Sterimol/B3: 3.36809
  Sterimol/B4: 6.78636  Sterimol/L: 15.0723 
 
 Surface and Volume Properties
  Accessible surface: 463.718  Positive charged surface: 229.241  Negative charged surface: 234.478  Volume: 216.875
  Hydrophobic surface: 308.283  Hydrophilic surface: 155.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.