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IFLAB-ZINC04243302

 MMsINC code: MMs02028421
Type: Neutral
Formula: C10H11ClN4O
SMILES:   Clc1nc(C)c(N)c(n1)NCc1occc1
InChI:   InChI=1/C10H11ClN4O/c1-6-8(12)9(15-10(11)14-6)13-5-7-3-2-4-16-7/h2-4H,5,12H2,1H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=51.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.678 g/mol  logS: -3.28523  SlogP: 2.49212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0484437  Sterimol/B1: 2.80704  Sterimol/B2: 3.07018  Sterimol/B3: 3.4273
  Sterimol/B4: 6.88583  Sterimol/L: 13.7375 
 
 Surface and Volume Properties
  Accessible surface: 453.122  Positive charged surface: 237.257  Negative charged surface: 215.865  Volume: 211.125
  Hydrophobic surface: 342.575  Hydrophilic surface: 110.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.