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MAYBRIDGE-ZINC01031414

 MMsINC code: MMs02149569
Type: Neutral
Formula: C12H11ClN4O2
SMILES:   Clc1cc(Oc2ncc(NC(=O)NC)cc2)cnc1
InChI:   InChI=1/C12H11ClN4O2/c1-14-12(18)17-9-2-3-11(16-6-9)19-10-4-8(13)5-15-7-10/h2-7H,1H3,(H2,14,17,18)

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Potential Energy
Epot(MMFF94)=52.3469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.699 g/mol  logS: -1.74017  SlogP: 2.6736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480013  Sterimol/B1: 3.25716  Sterimol/B2: 3.44242  Sterimol/B3: 4.30546
  Sterimol/B4: 4.76423  Sterimol/L: 16.2762 
 
 Surface and Volume Properties
  Accessible surface: 498.523  Positive charged surface: 340.526  Negative charged surface: 157.997  Volume: 241.875
  Hydrophobic surface: 399.49  Hydrophilic surface: 99.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.