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NCID-ZINC01628002

 MMsINC code: MMs02273847
Type: Neutral
Formula: C9H13ClN4O
SMILES:   Clc1ncnc(N)c1\N=C(\OCC)/CC
InChI:   InChI=1/C9H13ClN4O/c1-3-6(15-4-2)14-7-8(10)12-5-13-9(7)11/h5H,3-4H2,1-2H3,(H2,11,12,13)/b14-6-

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Potential Energy
Epot(MMFF94)=138.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.683 g/mol  logS: -2.43423  SlogP: 2.1887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267441  Sterimol/B1: 2.91666  Sterimol/B2: 4.19933  Sterimol/B3: 4.81069
  Sterimol/B4: 5.28792  Sterimol/L: 11.7531 
 
 Surface and Volume Properties
  Accessible surface: 413.759  Positive charged surface: 258.76  Negative charged surface: 154.998  Volume: 204.125
  Hydrophobic surface: 240.11  Hydrophilic surface: 173.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.