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PUBCHEM-ZINC02797971

 MMsINC code: MMs02929520
Type: Neutral
Formula: C16H19ClN4O2
SMILES:   Clc1ccc(cc1)C(=O)Nc1cn(nc1C(=O)NCCC)CC
InChI:   InChI=1/C16H19ClN4O2/c1-3-9-18-16(23)14-13(10-21(4-2)20-14)19-15(22)11-5-7-12(17)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,18,23)(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.807 g/mol  logS: -3.57445  SlogP: 3.2149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184161  Sterimol/B1: 2.18232  Sterimol/B2: 2.92523  Sterimol/B3: 3.09703
  Sterimol/B4: 10.4687  Sterimol/L: 17.5875 
 
 Surface and Volume Properties
  Accessible surface: 616.081  Positive charged surface: 372.473  Negative charged surface: 243.608  Volume: 313.875
  Hydrophobic surface: 464.607  Hydrophilic surface: 151.474
 
 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.