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PUBCHEM-ZINC05402674

 MMsINC code: MMs03258256
Type: Neutral
Formula: C19H17ClN4O3
SMILES:   Clc1ccc(cc1)\C=N\NC(=O)c1[nH]nc(c1)-c1ccc(OC)cc1OC
InChI:   InChI=1/C19H17ClN4O3/c1-26-14-7-8-15(18(9-14)27-2)16-10-17(23-22-16)19(25)24-21-11-12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,22,23)(H,24,25)/b21-11+

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Potential Energy
Epot(MMFF94)=113.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.823 g/mol  logS: -5.35734  SlogP: 3.5112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00217645  Sterimol/B1: 2.03728  Sterimol/B2: 2.37556  Sterimol/B3: 2.37593
  Sterimol/B4: 8.01342  Sterimol/L: 23.0326 
 
 Surface and Volume Properties
  Accessible surface: 672.729  Positive charged surface: 405.373  Negative charged surface: 267.356  Volume: 347.125
  Hydrophobic surface: 518.259  Hydrophilic surface: 154.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.