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ASINEX-ZINC04712882

 MMsINC code: MMs00362338
Type: Neutral
Formula: C20H13ClN4O3
SMILES:   Clc1cc(\C=N\c2ccc(cc2)-c2[nH]c3c(n2)cccc3)c(O)c([N+](=O)[O-]
)c1
InChI:   InChI=1/C20H13ClN4O3/c21-14-9-13(19(26)18(10-14)25(27)28)11-22-15-7-5-12(6-8-15)20-23-16-3-1-2-4-17(16)24-20/h1-11,26H,(H,23,24)/b22-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.802 g/mol  logS: -7.57755  SlogP: 5.2477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129565  Sterimol/B1: 2.82134  Sterimol/B2: 3.44485  Sterimol/B3: 4.42509
  Sterimol/B4: 5.1412  Sterimol/L: 20.426 
 
 Surface and Volume Properties
  Accessible surface: 642.591  Positive charged surface: 293.48  Negative charged surface: 349.112  Volume: 340.375
  Hydrophobic surface: 490.682  Hydrophilic surface: 151.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.