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MAYBRIDGE-ZINC00124075

 MMsINC code: MMs02135852
Type: Neutral
Formula: C14H9Cl2N3O
SMILES:   Clc1cc(Cl)ccc1-c1noc(c1)-c1nc(ncc1)C
InChI:   InChI=1/C14H9Cl2N3O/c1-8-17-5-4-12(18-8)14-7-13(19-20-14)10-3-2-9(15)6-11(10)16/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.152 g/mol  logS: -5.15412  SlogP: 4.41382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0040153  Sterimol/B1: 2.14525  Sterimol/B2: 2.25872  Sterimol/B3: 2.52273
  Sterimol/B4: 6.99177  Sterimol/L: 16.0232 
 
 Surface and Volume Properties
  Accessible surface: 503.639  Positive charged surface: 235.847  Negative charged surface: 267.792  Volume: 255.5
  Hydrophobic surface: 451.266  Hydrophilic surface: 52.373
 
 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.