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PUBCHEM-ZINC02798145

 MMsINC code: MMs02929585
Type: Neutral
Formula: C17H20Cl2N4O2
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1cn(nc1C(=O)NCC(C)C)CC
InChI:   InChI=1/C17H20Cl2N4O2/c1-4-23-9-14(15(22-23)17(25)20-8-10(2)3)21-16(24)12-6-5-11(18)7-13(12)19/h5-7,9-10H,4,8H2,1-3H3,(H,20,25)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.279 g/mol  logS: -4.51051  SlogP: 4.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282587  Sterimol/B1: 2.42355  Sterimol/B2: 2.55151  Sterimol/B3: 4.17578
  Sterimol/B4: 10.6  Sterimol/L: 17.55 
 
 Surface and Volume Properties
  Accessible surface: 652.24  Positive charged surface: 364.586  Negative charged surface: 287.654  Volume: 343.5
  Hydrophobic surface: 499.519  Hydrophilic surface: 152.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.