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PUBCHEM-ZINC05844172

 MMsINC code: MMs03412519
Type: Neutral
Formula: C19H17ClN4O2
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NN\C(=C/C)\c1ccc(O)cc1
InChI:   InChI=1/C19H17ClN4O2/c1-2-16(12-5-9-15(25)10-6-12)21-24-19(26)18-11-17(22-23-18)13-3-7-14(20)8-4-13/h2-11,21,25H,1H3,(H,22,23)(H,24,26)/b16-2-

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Potential Energy
Epot(MMFF94)=163.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.824 g/mol  logS: -4.93141  SlogP: 3.7311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00255285  Sterimol/B1: 2.39416  Sterimol/B2: 2.56946  Sterimol/B3: 2.58244
  Sterimol/B4: 6.92671  Sterimol/L: 21.9041 
 
 Surface and Volume Properties
  Accessible surface: 627.815  Positive charged surface: 302.41  Negative charged surface: 325.405  Volume: 332.75
  Hydrophobic surface: 458.138  Hydrophilic surface: 169.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.