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ASINEX-ZINC00910006

 MMsINC code: MMs00216318
Type: Neutral
Formula: C14H17ClN4O3
SMILES:   Clc1cc(Nc2nc(OCC)nc(OCC)n2)c(OC)cc1
InChI:   InChI=1/C14H17ClN4O3/c1-4-21-13-17-12(18-14(19-13)22-5-2)16-10-8-9(15)6-7-11(10)20-3/h6-8H,4-5H2,1-3H3,(H,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.99636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.768 g/mol  logS: -5.41559  SlogP: 3.0746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381193  Sterimol/B1: 2.21473  Sterimol/B2: 3.4044  Sterimol/B3: 3.4456
  Sterimol/B4: 8.97299  Sterimol/L: 15.4427 
 
 Surface and Volume Properties
  Accessible surface: 588.113  Positive charged surface: 394.148  Negative charged surface: 193.966  Volume: 293.125
  Hydrophobic surface: 440.572  Hydrophilic surface: 147.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.