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ASINEX-ZINC00080648

 MMsINC code: MMs00071083
Type: Neutral
Formula: C14H9N3O3
SMILES:   o1nc(nc1-c1cc([N+](=O)[O-])ccc1)-c1ccccc1
InChI:   InChI=1/C14H9N3O3/c18-17(19)12-8-4-7-11(9-12)14-15-13(16-20-14)10-5-2-1-3-6-10/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.244 g/mol  logS: -6.8278  SlogP: 3.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.53621e-07  Sterimol/B1: 2.09944  Sterimol/B2: 2.10163  Sterimol/B3: 4.11417
  Sterimol/B4: 4.64718  Sterimol/L: 16.6509 
 
 Surface and Volume Properties
  Accessible surface: 480.771  Positive charged surface: 205.806  Negative charged surface: 274.965  Volume: 237.5
  Hydrophobic surface: 348.223  Hydrophilic surface: 132.548
 
 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.