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COMGENEX-ZINC06775208

MMsINC code: MMs01207335

Type: Neutral
Formula: C15H14ClN3O
SMILES:   Clc1cc2nc(nc(NCc3occc3)c2cc1)CC
InChI:   InChI=1/C15H14ClN3O/c1-2-14-18-13-8-10(16)5-6-12(13)15(19-14)17-9-11-4-3-7-20-11/h3-8H,2,9H2,1H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.7344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.75 g/mol  logS: -4.68996  SlogP: 4.31707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590548  Sterimol/B1: 2.46256  Sterimol/B2: 2.4816  Sterimol/B3: 4.2199
  Sterimol/B4: 10.0503  Sterimol/L: 13.7784 
 
 Surface and Volume Properties
  Accessible surface: 531.91  Positive charged surface: 275.291  Negative charged surface: 251.441  Volume: 268.5
  Hydrophobic surface: 451.758  Hydrophilic surface: 80.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.