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CHEMDIV-ZINC06823126

 MMsINC code: MMs01044543
Type: Neutral
Formula: C16H13ClN4O2
SMILES:   Clc1cc(NC(=O)c2ncn(n2)-c2ccccc2)c(OC)cc1
InChI:   InChI=1/C16H13ClN4O2/c1-23-14-8-7-11(17)9-13(14)19-16(22)15-18-10-21(20-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=107.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.759 g/mol  logS: -4.28773  SlogP: 3.1816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102823  Sterimol/B1: 2.38081  Sterimol/B2: 2.54224  Sterimol/B3: 3.15805
  Sterimol/B4: 8.54294  Sterimol/L: 17.3678 
 
 Surface and Volume Properties
  Accessible surface: 567.967  Positive charged surface: 310.028  Negative charged surface: 257.939  Volume: 292.375
  Hydrophobic surface: 481.972  Hydrophilic surface: 85.995
 
 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.