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MAYBRIDGE-ZINC00092642

 MMsINC code: MMs02130540
Type: Neutral
Formula: C10H7N3O3
SMILES:   O(c1cccnc1)c1ncc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H7N3O3/c14-13(15)8-3-4-10(12-6-8)16-9-2-1-5-11-7-9/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.184 g/mol  logS: -1.7528  SlogP: 2.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768476  Sterimol/B1: 2.57599  Sterimol/B2: 3.25702  Sterimol/B3: 4.10963
  Sterimol/B4: 4.97832  Sterimol/L: 13.5148 
 
 Surface and Volume Properties
  Accessible surface: 403.033  Positive charged surface: 233.323  Negative charged surface: 169.71  Volume: 186.5
  Hydrophobic surface: 295.584  Hydrophilic surface: 107.449
 
 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.