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CHEMDIV-ZINC00447821

 MMsINC code: MMs00853629
Type: Neutral
Formula: C17H11ClN4O2
SMILES:   Clc1ccccc1-c1noc(C)c1-c1onc(n1)-c1ccncc1
InChI:   InChI=1/C17H11ClN4O2/c1-10-14(15(21-23-10)12-4-2-3-5-13(12)18)17-20-16(22-24-17)11-6-8-19-9-7-11/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.754 g/mol  logS: -6.86864  SlogP: 4.41542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333389  Sterimol/B1: 2.40692  Sterimol/B2: 2.98408  Sterimol/B3: 3.91174
  Sterimol/B4: 8.52032  Sterimol/L: 15.244 
 
 Surface and Volume Properties
  Accessible surface: 552.61  Positive charged surface: 286.556  Negative charged surface: 266.054  Volume: 295.375
  Hydrophobic surface: 474.855  Hydrophilic surface: 77.755
 
 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.