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IFLAB-ZINC04136860

MMsINC code: MMs02020298

Type: Neutral
Formula: C15H14ClN3O
SMILES:   Clc1ccc(OCc2nc3n(c2)C(=CC(=N3)C)C)cc1
InChI:   InChI=1/C15H14ClN3O/c1-10-7-11(2)19-8-13(18-15(19)17-10)9-20-14-5-3-12(16)4-6-14/h3-8H,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.9377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.75 g/mol  logS: -4.38091  SlogP: 4.3487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00784549  Sterimol/B1: 2.37844  Sterimol/B2: 2.44656  Sterimol/B3: 2.51222
  Sterimol/B4: 5.96126  Sterimol/L: 18.0758 
 
 Surface and Volume Properties
  Accessible surface: 534.537  Positive charged surface: 281.974  Negative charged surface: 252.563  Volume: 268.75
  Hydrophobic surface: 454.236  Hydrophilic surface: 80.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.