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NCID-ZINC01695278

 MMsINC code: MMs02326302
Type: Neutral
Formula: C8H8ClN5O2
SMILES:   Clc1ncnc2n(NC(OCC)=O)cnc12
InChI:   InChI=1/C8H8ClN5O2/c1-2-16-8(15)13-14-4-12-5-6(9)10-3-11-7(5)14/h3-4H,2H2,1H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=26.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.638 g/mol  logS: -3.10002  SlogP: 1.1797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103775  Sterimol/B1: 2.37702  Sterimol/B2: 2.37879  Sterimol/B3: 3.66806
  Sterimol/B4: 4.41565  Sterimol/L: 15.1135 
 
 Surface and Volume Properties
  Accessible surface: 433.154  Positive charged surface: 271.107  Negative charged surface: 162.047  Volume: 198.375
  Hydrophobic surface: 250.696  Hydrophilic surface: 182.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.