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PUBCHEM-ZINC00392193

 MMsINC code: MMs02672091
Type: Neutral
Formula: C16H15ClN4O3
SMILES:   Clc1nc2c(n1CC(=O)c1ccc(cc1)C)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C16H15ClN4O3/c1-9-4-6-10(7-5-9)11(22)8-21-13-12(18-15(21)17)14(23)20(3)16(24)19(13)2/h4-7H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.774 g/mol  logS: -4.59753  SlogP: 2.63602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649511  Sterimol/B1: 3.41425  Sterimol/B2: 3.49211  Sterimol/B3: 3.92116
  Sterimol/B4: 7.03738  Sterimol/L: 16.8235 
 
 Surface and Volume Properties
  Accessible surface: 556.739  Positive charged surface: 308.395  Negative charged surface: 248.345  Volume: 301.5
  Hydrophobic surface: 435.585  Hydrophilic surface: 121.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.