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MAYBRIDGE-ZINC00074605

 MMsINC code: MMs02127858
Type: Neutral
Formula: C16H11Cl2N3O
SMILES:   Clc1cc(Oc2nc(nc(c2)C)-c2ncccc2)cc(Cl)c1
InChI:   InChI=1/C16H11Cl2N3O/c1-10-6-15(22-13-8-11(17)7-12(18)9-13)21-16(20-10)14-4-2-3-5-19-14/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.19 g/mol  logS: -5.56  SlogP: 4.94612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10302  Sterimol/B1: 2.4274  Sterimol/B2: 4.56407  Sterimol/B3: 4.61857
  Sterimol/B4: 9.7559  Sterimol/L: 12.8046 
 
 Surface and Volume Properties
  Accessible surface: 552.827  Positive charged surface: 265.043  Negative charged surface: 287.784  Volume: 290
  Hydrophobic surface: 509.73  Hydrophilic surface: 43.097
 
 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.