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PUBCHEM-ZINC05536481

 MMsINC code: MMs03301248
Type: Neutral
Formula: C15H11ClN4O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1ncccn1
InChI:   InChI=1/C15H11ClN4O2/c1-9-12(14(21)19-15-17-7-4-8-18-15)13(20-22-9)10-5-2-3-6-11(10)16/h2-8H,1H3,(H,17,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.732 g/mol  logS: -4.94868  SlogP: 3.34572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14222  Sterimol/B1: 2.40575  Sterimol/B2: 3.3011  Sterimol/B3: 4.29449
  Sterimol/B4: 9.50844  Sterimol/L: 13.0969 
 
 Surface and Volume Properties
  Accessible surface: 531.314  Positive charged surface: 286.893  Negative charged surface: 244.421  Volume: 273.625
  Hydrophobic surface: 448.887  Hydrophilic surface: 82.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.