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PUBCHEM-ZINC00395883

 MMsINC code: MMs02673262
Type: Neutral
Formula: C10H18ClN5
SMILES:   Clc1nc(nc(n1)NC(C)C)NC(CC)C
InChI:   InChI=1/C10H18ClN5/c1-5-7(4)13-10-15-8(11)14-9(16-10)12-6(2)3/h6-7H,5H2,1-4H3,(H2,12,13,14,15,16)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-58.5201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.742 g/mol  logS: -4.09324  SlogP: 2.5557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899024  Sterimol/B1: 2.20639  Sterimol/B2: 3.73184  Sterimol/B3: 4.30202
  Sterimol/B4: 6.82153  Sterimol/L: 14.3075 
 
 Surface and Volume Properties
  Accessible surface: 499.785  Positive charged surface: 321.048  Negative charged surface: 178.737  Volume: 237.5
  Hydrophobic surface: 336.765  Hydrophilic surface: 163.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.