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CHEMDIV-ZINC06799700

 MMsINC code: MMs01028173
Type: Neutral
Formula: C16H15ClN4O2
SMILES:   Clc1cccc(NC(=O)C(N2N=Cn3c(ccc3)C2=O)C)c1C
InChI:   InChI=1/C16H15ClN4O2/c1-10-12(17)5-3-6-13(10)19-15(22)11(2)21-16(23)14-7-4-8-20(14)9-18-21/h3-9,11H,1-2H3,(H,19,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=96.5614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.775 g/mol  logS: -3.77269  SlogP: 2.72432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674011  Sterimol/B1: 3.07293  Sterimol/B2: 3.86096  Sterimol/B3: 4.0467
  Sterimol/B4: 6.71522  Sterimol/L: 17.3687 
 
 Surface and Volume Properties
  Accessible surface: 552.735  Positive charged surface: 287.906  Negative charged surface: 264.829  Volume: 295.5
  Hydrophobic surface: 414.915  Hydrophilic surface: 137.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.