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PUBCHEM-ZINC02490411

 MMsINC code: MMs02889348
Type: Neutral
Formula: C9H16ClN5O
SMILES:   Clc1nc(nc(n1)NCCO)NC(C)(C)C
InChI:   InChI=1/C9H16ClN5O/c1-9(2,3)15-8-13-6(10)12-7(14-8)11-4-5-16/h16H,4-5H2,1-3H3,(H2,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-34.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.714 g/mol  logS: -3.36172  SlogP: 1.1396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595697  Sterimol/B1: 2.31126  Sterimol/B2: 4.03894  Sterimol/B3: 4.91865
  Sterimol/B4: 5.34189  Sterimol/L: 14.3362 
 
 Surface and Volume Properties
  Accessible surface: 471.346  Positive charged surface: 310.213  Negative charged surface: 161.133  Volume: 224.625
  Hydrophobic surface: 277.675  Hydrophilic surface: 193.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.