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NANOSIN-ZINC04748607

MMsINC code: MMs02211486

Type: Neutral
Formula: C12H9ClN4O2
SMILES:   Clc1cc(N=NNc2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C12H9ClN4O2/c13-9-2-1-3-11(8-9)15-16-14-10-4-6-12(7-5-10)17(18)19/h1-8H,(H,14,15)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.683 g/mol  logS: -4.49949  SlogP: 4.359  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.83974e-07  Sterimol/B1: 2.09707  Sterimol/B2: 2.10374  Sterimol/B3: 3.6555
  Sterimol/B4: 5.80488  Sterimol/L: 16.1694 
 
 Surface and Volume Properties
  Accessible surface: 489.893  Positive charged surface: 178.03  Negative charged surface: 311.863  Volume: 235.625
  Hydrophobic surface: 384  Hydrophilic surface: 105.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.