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PUBCHEM-ZINC01372737

 MMsINC code: MMs02800252
Type: Neutral
Formula: C16H13ClN6O2
SMILES:   Clc1cc(ccc1)C(=O)Nc1ccccc1-c1nn(nn1)CC(=O)N
InChI:   InChI=1/C16H13ClN6O2/c17-11-5-3-4-10(8-11)16(25)19-13-7-2-1-6-12(13)15-20-22-23(21-15)9-14(18)24/h1-8H,9H2,(H2,18,24)(H,19,25)

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Potential Energy
Epot(MMFF94)=82.9572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.773 g/mol  logS: -4.89797  SlogP: 1.9975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418193  Sterimol/B1: 2.45403  Sterimol/B2: 3.43494  Sterimol/B3: 3.63376
  Sterimol/B4: 10.4945  Sterimol/L: 15.9172 
 
 Surface and Volume Properties
  Accessible surface: 586.155  Positive charged surface: 292.682  Negative charged surface: 293.473  Volume: 304.875
  Hydrophobic surface: 400.082  Hydrophilic surface: 186.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.