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ASINEX-ZINC00111424

 MMsINC code: MMs00076679
Type: Neutral
Formula: C16H16ClN3O
SMILES:   Clc1cc(CNc2nc3c(n2CC)cccc3)c(O)cc1
InChI:   InChI=1/C16H16ClN3O/c1-2-20-14-6-4-3-5-13(14)19-16(20)18-10-11-9-12(17)7-8-15(11)21/h3-9,21H,2,10H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.777 g/mol  logS: -4.56424  SlogP: 4.5601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867267  Sterimol/B1: 2.50931  Sterimol/B2: 3.81266  Sterimol/B3: 5.0358
  Sterimol/B4: 7.5587  Sterimol/L: 15.8618 
 
 Surface and Volume Properties
  Accessible surface: 541.649  Positive charged surface: 302.374  Negative charged surface: 239.276  Volume: 285.625
  Hydrophobic surface: 441.109  Hydrophilic surface: 100.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.