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SIAL-ZINC04566759

 MMsINC code: MMs03923577
Type: Neutral
Formula: C18H15ClN4O2
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C(\C)/c1ccccc1O
InChI:   InChI=1/C18H15ClN4O2/c1-11(14-4-2-3-5-17(14)24)20-23-18(25)16-10-15(21-22-16)12-6-8-13(19)9-7-12/h2-10,24H,1H3,(H,21,22)(H,23,25)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.797 g/mol  logS: -5.20079  SlogP: 3.5897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00211689  Sterimol/B1: 1.969  Sterimol/B2: 2.0986  Sterimol/B3: 2.5034
  Sterimol/B4: 6.50181  Sterimol/L: 21.3113 
 
 Surface and Volume Properties
  Accessible surface: 600.406  Positive charged surface: 294.772  Negative charged surface: 305.635  Volume: 319.125
  Hydrophobic surface: 454.338  Hydrophilic surface: 146.068
 
 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.