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CHEMBLOCK-ZINC00208510

 MMsINC code: MMs00502483
Type: Neutral
Formula: C13H16ClN5O
SMILES:   Clc1nc(nc(n1)NC(C)C)Nc1ccc(OC)cc1
InChI:   InChI=1/C13H16ClN5O/c1-8(2)15-12-17-11(14)18-13(19-12)16-9-4-6-10(20-3)7-5-9/h4-8H,1-3H3,(H2,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-11.9689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.758 g/mol  logS: -5.11129  SlogP: 3.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254885  Sterimol/B1: 2.40286  Sterimol/B2: 3.53147  Sterimol/B3: 4.56964
  Sterimol/B4: 5.89872  Sterimol/L: 17.3208 
 
 Surface and Volume Properties
  Accessible surface: 545.793  Positive charged surface: 345.298  Negative charged surface: 200.495  Volume: 272.125
  Hydrophobic surface: 401.213  Hydrophilic surface: 144.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.