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PUBCHEM-ZINC06385161

 MMsINC code: MMs03699394
Type: Neutral
Formula: C14H13ClN4O
SMILES:   Clc1nc2N(c3ncccc3C(=O)N(c2cc1)C)CC
InChI:   InChI=1/C14H13ClN4O/c1-3-19-12-9(5-4-8-16-12)14(20)18(2)10-6-7-11(15)17-13(10)19/h4-8H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.738 g/mol  logS: -2.83365  SlogP: 2.878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.428563  Sterimol/B1: 2.28378  Sterimol/B2: 3.44792  Sterimol/B3: 6.03181
  Sterimol/B4: 7.09229  Sterimol/L: 11.7355 
 
 Surface and Volume Properties
  Accessible surface: 479.615  Positive charged surface: 281.252  Negative charged surface: 198.363  Volume: 258.875
  Hydrophobic surface: 394.561  Hydrophilic surface: 85.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.