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CHEMBRIDGE-ZINC01190127

 MMsINC code: MMs00684508
Type: Neutral
Formula: C17H13ClN4O3
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1ccc(O)cc1O
InChI:   InChI=1/C17H13ClN4O3/c18-12-4-1-10(2-5-12)14-8-15(21-20-14)17(25)22-19-9-11-3-6-13(23)7-16(11)24/h1-9,23-24H,(H,20,21)(H,22,25)/b19-9+

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Potential Energy
Epot(MMFF94)=91.7972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.769 g/mol  logS: -4.53268  SlogP: 2.9052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00134118  Sterimol/B1: 2.14796  Sterimol/B2: 2.18691  Sterimol/B3: 2.77497
  Sterimol/B4: 5.15755  Sterimol/L: 21.8816 
 
 Surface and Volume Properties
  Accessible surface: 600.871  Positive charged surface: 312.95  Negative charged surface: 287.921  Volume: 311.375
  Hydrophobic surface: 383.489  Hydrophilic surface: 217.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.