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CHEMDIV-ZINC06799528

 MMsINC code: MMs01027977
Type: Neutral
Formula: C16H15ClN4O2
SMILES:   Clc1cc(NC(=O)CN2N=C(n3c(ccc3)C2=O)C)c(cc1)C
InChI:   InChI=1/C16H15ClN4O2/c1-10-5-6-12(17)8-13(10)18-15(22)9-21-16(23)14-4-3-7-20(14)11(2)19-21/h3-8H,9H2,1-2H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.775 g/mol  logS: -3.55656  SlogP: 2.72592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967129  Sterimol/B1: 2.41795  Sterimol/B2: 3.42067  Sterimol/B3: 4.41557
  Sterimol/B4: 7.52304  Sterimol/L: 15.649 
 
 Surface and Volume Properties
  Accessible surface: 567.684  Positive charged surface: 290.189  Negative charged surface: 277.495  Volume: 296.375
  Hydrophobic surface: 456.238  Hydrophilic surface: 111.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.