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IFLAB-ZINC05250590

 MMsINC code: MMs02082236
Type: Neutral
Formula: C13H13ClN6O
SMILES:   Clc1cc(Nc2ncnc3n(nnc23)CC)c(OC)cc1
InChI:   InChI=1/C13H13ClN6O/c1-3-20-13-11(18-19-20)12(15-7-16-13)17-9-6-8(14)4-5-10(9)21-2/h4-7H,3H2,1-2H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=80.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.741 g/mol  logS: -3.76149  SlogP: 2.9132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286452  Sterimol/B1: 2.26367  Sterimol/B2: 3.83107  Sterimol/B3: 4.4936
  Sterimol/B4: 6.62982  Sterimol/L: 15.2086 
 
 Surface and Volume Properties
  Accessible surface: 524.301  Positive charged surface: 329.694  Negative charged surface: 194.607  Volume: 267.5
  Hydrophobic surface: 376.457  Hydrophilic surface: 147.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.