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PUBCHEM-ZINC00383427

 MMsINC code: MMs02668338
Type: Neutral
Formula: C15H15ClN4O
SMILES:   Clc1nnc(c2c1nn(c2C)-c1ccc(OCC)cc1)C
InChI:   InChI=1/C15H15ClN4O/c1-4-21-12-7-5-11(6-8-12)20-10(3)13-9(2)17-18-15(16)14(13)19-20/h5-8H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=121.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.765 g/mol  logS: -4.17007  SlogP: 3.48444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235681  Sterimol/B1: 2.74195  Sterimol/B2: 2.83651  Sterimol/B3: 3.58333
  Sterimol/B4: 6.38721  Sterimol/L: 15.9743 
 
 Surface and Volume Properties
  Accessible surface: 531.115  Positive charged surface: 267.396  Negative charged surface: 258.288  Volume: 278.75
  Hydrophobic surface: 426.373  Hydrophilic surface: 104.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.