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AURORAFEINCHEMIE-ZINC06665192

 MMsINC code: MMs00477700
Type: Neutral
Formula: C19H17ClN4O
SMILES:   Clc1ccc(cc1)-c1nn(c(\N=C\N(C)C)c1C=O)-c1ccccc1
InChI:   InChI=1/C19H17ClN4O/c1-23(2)13-21-19-17(12-25)18(14-8-10-15(20)11-9-14)22-24(19)16-6-4-3-5-7-16/h3-13H,1-2H3/b21-13+

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Potential Energy
Epot(MMFF94)=103.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.825 g/mol  logS: -5.07278  SlogP: 4.2266  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705064  Sterimol/B1: 2.06907  Sterimol/B2: 2.70597  Sterimol/B3: 4.78947
  Sterimol/B4: 8.88305  Sterimol/L: 16.1924 
 
 Surface and Volume Properties
  Accessible surface: 607.418  Positive charged surface: 349.431  Negative charged surface: 257.987  Volume: 333.75
  Hydrophobic surface: 541.592  Hydrophilic surface: 65.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.