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NCID-ZINC05552183

 MMsINC code: MMs02474552
Type: Neutral
Formula: C19H15ClN4O3
SMILES:   Clc1cc2nc3c(nc2cc1)n(nc3C1OCC(O)C1O)-c1ccccc1
InChI:   InChI=1/C19H15ClN4O3/c20-10-6-7-12-13(8-10)21-16-15(18-17(26)14(25)9-27-18)23-24(19(16)22-12)11-4-2-1-3-5-11/h1-8,14,17-18,25-26H,9H2/t14-,17+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=147.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.807 g/mol  logS: -4.6377  SlogP: 2.5107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628754  Sterimol/B1: 2.47599  Sterimol/B2: 3.43299  Sterimol/B3: 3.53715
  Sterimol/B4: 12.9311  Sterimol/L: 14.5399 
 
 Surface and Volume Properties
  Accessible surface: 622.821  Positive charged surface: 342.935  Negative charged surface: 279.886  Volume: 332.5
  Hydrophobic surface: 472.527  Hydrophilic surface: 150.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.