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MAYBRIDGE-ZINC00169575

 MMsINC code: MMs02145733
Type: Neutral
Formula: C13H10ClN3O
SMILES:   Clc1ccc(cc1)C=1NC(=O)c2n(C=1)cnc2C
InChI:   InChI=1/C13H10ClN3O/c1-8-12-13(18)16-11(6-17(12)7-15-8)9-2-4-10(14)5-3-9/h2-7H,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.696 g/mol  logS: -3.4847  SlogP: 2.54392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00498015  Sterimol/B1: 2.10173  Sterimol/B2: 2.51193  Sterimol/B3: 3.46243
  Sterimol/B4: 5.33482  Sterimol/L: 15.607 
 
 Surface and Volume Properties
  Accessible surface: 448.558  Positive charged surface: 223.371  Negative charged surface: 225.187  Volume: 230.125
  Hydrophobic surface: 368.765  Hydrophilic surface: 79.793
 
 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.