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NCID-ZINC01718004

 MMsINC code: MMs02343404
Type: Neutral
Formula: C14H16ClN7O
SMILES:   Clc1ccccc1\C=N\NC(=O)c1[nH]nc(C)c1N=NN(C)C
InChI:   InChI=1/C14H16ClN7O/c1-9-12(19-21-22(2)3)13(18-17-9)14(23)20-16-8-10-6-4-5-7-11(10)15/h4-8H,1-3H3,(H,17,18)(H,20,23)/b16-8+,21-19+

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Potential Energy
Epot(MMFF94)=97.3191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.783 g/mol  logS: -3.0166  SlogP: 2.69572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00561392  Sterimol/B1: 2.37693  Sterimol/B2: 2.51215  Sterimol/B3: 2.98324
  Sterimol/B4: 7.49297  Sterimol/L: 17.7558 
 
 Surface and Volume Properties
  Accessible surface: 591.431  Positive charged surface: 391.619  Negative charged surface: 199.813  Volume: 305.375
  Hydrophobic surface: 469.018  Hydrophilic surface: 122.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.