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CHEMDIV-ZINC06799526

 MMsINC code: MMs01027975
Type: Neutral
Formula: C16H15ClN4O2
SMILES:   Clc1ccccc1CNC(=O)CN1N=C(n2c(ccc2)C1=O)C
InChI:   InChI=1/C16H15ClN4O2/c1-11-19-21(16(23)14-7-4-8-20(11)14)10-15(22)18-9-12-5-2-3-6-13(12)17/h2-8H,9-10H2,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.775 g/mol  logS: -3.34013  SlogP: 2.3616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321924  Sterimol/B1: 2.29591  Sterimol/B2: 2.9212  Sterimol/B3: 3.61922
  Sterimol/B4: 7.23008  Sterimol/L: 17.67 
 
 Surface and Volume Properties
  Accessible surface: 568.51  Positive charged surface: 299.195  Negative charged surface: 269.315  Volume: 296.5
  Hydrophobic surface: 442.009  Hydrophilic surface: 126.501
 
 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.