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IFLAB-ZINC05251339

 MMsINC code: MMs02083044
Type: Neutral
Formula: C15H17ClN4O2
SMILES:   Clc1cccc(NC(=O)C(=O)NCCCn2ccnc2)c1C
InChI:   InChI=1/C15H17ClN4O2/c1-11-12(16)4-2-5-13(11)19-15(22)14(21)18-6-3-8-20-9-7-17-10-20/h2,4-5,7,9-10H,3,6,8H2,1H3,(H,18,21)(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.78 g/mol  logS: -3.14864  SlogP: 2.25632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026785  Sterimol/B1: 1.969  Sterimol/B2: 3.392  Sterimol/B3: 3.5108
  Sterimol/B4: 6.82859  Sterimol/L: 19.3815 
 
 Surface and Volume Properties
  Accessible surface: 580.55  Positive charged surface: 363.057  Negative charged surface: 217.492  Volume: 296.25
  Hydrophobic surface: 456.902  Hydrophilic surface: 123.648
 
 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.