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CHEMDIV-ZINC06942286

MMsINC code: MMs01066560

Type: Neutral
Formula: C13H14ClN3O
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NCCC
InChI:   InChI=1/C13H14ClN3O/c1-2-7-15-13(18)12-8-11(16-17-12)9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,18)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.728 g/mol  logS: -3.77842  SlogP: 2.8699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00746003  Sterimol/B1: 2.37594  Sterimol/B2: 2.37783  Sterimol/B3: 3.66409
  Sterimol/B4: 3.84859  Sterimol/L: 18.6497 
 
 Surface and Volume Properties
  Accessible surface: 504.519  Positive charged surface: 271.097  Negative charged surface: 233.422  Volume: 247.375
  Hydrophobic surface: 371.851  Hydrophilic surface: 132.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.