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CHEMDIV-ZINC06748191

 MMsINC code: MMs01010512
Type: Neutral
Formula: C20H18ClN5O
SMILES:   Clc1cc(NC=2n3nc(nc3N=C(C=2)C)-c2ccc(OC)cc2)c(cc1)C
InChI:   InChI=1/C20H18ClN5O/c1-12-4-7-15(21)11-17(12)23-18-10-13(2)22-20-24-19(25-26(18)20)14-5-8-16(27-3)9-6-14/h4-11,23H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.851 g/mol  logS: -6.9399  SlogP: 4.93202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872819  Sterimol/B1: 2.25517  Sterimol/B2: 3.18519  Sterimol/B3: 7.31372
  Sterimol/B4: 9.49843  Sterimol/L: 16.1962 
 
 Surface and Volume Properties
  Accessible surface: 639.696  Positive charged surface: 372.157  Negative charged surface: 267.539  Volume: 350.75
  Hydrophobic surface: 557.884  Hydrophilic surface: 81.812
 
 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.