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MAYBRIDGE-ZINC00152012

 MMsINC code: MMs02141957
Type: Neutral
Formula: C16H10ClN5O
SMILES:   Clc1ccc(cc1)-c1oncc1-c1nnnn1-c1ccccc1
InChI:   InChI=1/C16H10ClN5O/c17-12-8-6-11(7-9-12)15-14(10-18-23-15)16-19-20-21-22(16)13-4-2-1-3-5-13/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.743 g/mol  logS: -5.51481  SlogP: 3.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135836  Sterimol/B1: 2.47278  Sterimol/B2: 3.85943  Sterimol/B3: 5.37728
  Sterimol/B4: 5.58146  Sterimol/L: 15.212 
 
 Surface and Volume Properties
  Accessible surface: 514.419  Positive charged surface: 198.063  Negative charged surface: 285.897  Volume: 279.5
  Hydrophobic surface: 448.77  Hydrophilic surface: 65.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.