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PUBCHEM-ZINC06112574

 MMsINC code: MMs03544565
Type: Neutral
Formula: C20H15ClN4O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(N=Nc1c2c([nH]c1O)cccc2)=CCC3
InChI:   InChI=1/C20H15ClN4O/c21-11-8-9-16-14(10-11)12-5-3-7-17(18(12)22-16)24-25-19-13-4-1-2-6-15(13)23-20(19)26/h1-2,4,6-10,22-23,26H,3,5H2/b25-24+

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Potential Energy
Epot(MMFF94)=79.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.82 g/mol  logS: -5.2752  SlogP: 6.07917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00901845  Sterimol/B1: 2.79254  Sterimol/B2: 3.07284  Sterimol/B3: 4.0525
  Sterimol/B4: 6.09724  Sterimol/L: 19.7046 
 
 Surface and Volume Properties
  Accessible surface: 611.442  Positive charged surface: 314.867  Negative charged surface: 285.159  Volume: 328.25
  Hydrophobic surface: 510.456  Hydrophilic surface: 100.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.