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ASINEX-ZINC04696733

 MMsINC code: MMs00360472
Type: Neutral
Formula: C17H12ClN3O2
SMILES:   Clc1cc(\C=C(/C#N)\c2[nH]c3c(n2)cccc3)c(O)c(OC)c1
InChI:   InChI=1/C17H12ClN3O2/c1-23-15-8-12(18)7-10(16(15)22)6-11(9-19)17-20-13-4-2-3-5-14(13)21-17/h2-8,22H,1H3,(H,20,21)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.755 g/mol  logS: -4.69336  SlogP: 3.99468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147648  Sterimol/B1: 2.42791  Sterimol/B2: 3.13586  Sterimol/B3: 3.71127
  Sterimol/B4: 6.27286  Sterimol/L: 17.6024 
 
 Surface and Volume Properties
  Accessible surface: 552.869  Positive charged surface: 302.739  Negative charged surface: 250.13  Volume: 288.375
  Hydrophobic surface: 415.342  Hydrophilic surface: 137.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.