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ASINEX-ZINC00547559

 MMsINC code: MMs00138985
Type: Neutral
Formula: C14H11Cl2N3O
SMILES:   Clc1cc(Cl)cc(CNc2[nH]c3c(n2)cccc3)c1O
InChI:   InChI=1/C14H11Cl2N3O/c15-9-5-8(13(20)10(16)6-9)7-17-14-18-11-3-1-2-4-12(11)19-14/h1-6,20H,7H2,(H2,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.168 g/mol  logS: -5.07731  SlogP: 4.4538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718979  Sterimol/B1: 2.95001  Sterimol/B2: 4.17112  Sterimol/B3: 4.27273
  Sterimol/B4: 4.96647  Sterimol/L: 15.8202 
 
 Surface and Volume Properties
  Accessible surface: 527.885  Positive charged surface: 239.706  Negative charged surface: 288.18  Volume: 263.375
  Hydrophobic surface: 409.974  Hydrophilic surface: 117.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.