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PUBCHEM-ZINC06591780

 MMsINC code: MMs03810719
Type: Neutral
Formula: C17H17ClN4O2
SMILES:   Clc1ccc(cc1)CNc1nc(nn1C(=O)CCC)-c1occc1
InChI:   InChI=1/C17H17ClN4O2/c1-2-4-15(23)22-17(19-11-12-6-8-13(18)9-7-12)20-16(21-22)14-5-3-10-24-14/h3,5-10H,2,4,11H2,1H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.802 g/mol  logS: -6.14255  SlogP: 4.5103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566735  Sterimol/B1: 2.51547  Sterimol/B2: 3.61834  Sterimol/B3: 3.61918
  Sterimol/B4: 12.2453  Sterimol/L: 17.4327 
 
 Surface and Volume Properties
  Accessible surface: 630.643  Positive charged surface: 348.47  Negative charged surface: 282.174  Volume: 317.625
  Hydrophobic surface: 519.208  Hydrophilic surface: 111.435
 
 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.