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IBS-ZINC00531031

 MMsINC code: MMs01747767
Type: Neutral
Formula: C9H12ClN5O
SMILES:   Clc1cc(NC(NC(N)=N)=N)c(OC)cc1
InChI:   InChI=1/C9H12ClN5O/c1-16-7-3-2-5(10)4-6(7)14-9(13)15-8(11)12/h2-4H,1H3,(H6,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=16.9694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.682 g/mol  logS: -2.9489  SlogP: 1.17834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123962  Sterimol/B1: 2.36132  Sterimol/B2: 3.11363  Sterimol/B3: 3.62344
  Sterimol/B4: 8.35743  Sterimol/L: 12.8712 
 
 Surface and Volume Properties
  Accessible surface: 446.807  Positive charged surface: 285.593  Negative charged surface: 161.215  Volume: 210.25
  Hydrophobic surface: 250.188  Hydrophilic surface: 196.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01747768
IBS-ZINC00531031