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ASINEX-ZINC04474868

 MMsINC code: MMs00339446
Type: Neutral
Formula: C16H13ClN4
SMILES:   Clc1nnc(N\N=C(\C)/c2ccccc2)c2c1cccc2
InChI:   InChI=1/C16H13ClN4/c1-11(12-7-3-2-4-8-12)18-20-16-14-10-6-5-9-13(14)15(17)19-21-16/h2-10H,1H3,(H,20,21)/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.761 g/mol  logS: -5.28244  SlogP: 4.1193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00290692  Sterimol/B1: 2.10342  Sterimol/B2: 2.15029  Sterimol/B3: 2.51216
  Sterimol/B4: 7.7329  Sterimol/L: 16.3123 
 
 Surface and Volume Properties
  Accessible surface: 525.286  Positive charged surface: 230.433  Negative charged surface: 284.217  Volume: 277.125
  Hydrophobic surface: 451.644  Hydrophilic surface: 73.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.