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SIAL-ZINC05317630

 MMsINC code: MMs03929565
Type: Neutral
Formula: C19H17ClN4O2
SMILES:   Clc1ccccc1-c1n[nH]c(c1)C(=O)N\N=C(\CC)/c1ccc(O)cc1
InChI:   InChI=1/C19H17ClN4O2/c1-2-16(12-7-9-13(25)10-8-12)21-24-19(26)18-11-17(22-23-18)14-5-3-4-6-15(14)20/h3-11,25H,2H2,1H3,(H,22,23)(H,24,26)/b21-16+

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Potential Energy
Epot(MMFF94)=104.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.824 g/mol  logS: -5.40256  SlogP: 3.9798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00849173  Sterimol/B1: 2.0746  Sterimol/B2: 2.5515  Sterimol/B3: 3.41499
  Sterimol/B4: 7.20247  Sterimol/L: 20.6462 
 
 Surface and Volume Properties
  Accessible surface: 639.553  Positive charged surface: 325.325  Negative charged surface: 314.228  Volume: 334.875
  Hydrophobic surface: 461.875  Hydrophilic surface: 177.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.