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PUBCHEM-ZINC05853847

 MMsINC code: MMs03418458
Type: Neutral
Formula: C11H18ClN5O2
SMILES:   Clc1nc(nc(n1)NCC)NCCCCCC(O)=O
InChI:   InChI=1/C11H18ClN5O2/c1-2-13-10-15-9(12)16-11(17-10)14-7-5-3-4-6-8(18)19/h2-7H2,1H3,(H,18,19)(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-68.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.751 g/mol  logS: -3.39291  SlogP: 2.0137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118891  Sterimol/B1: 2.37521  Sterimol/B2: 2.37558  Sterimol/B3: 2.42858
  Sterimol/B4: 7.01909  Sterimol/L: 20.2587 
 
 Surface and Volume Properties
  Accessible surface: 565.177  Positive charged surface: 377.542  Negative charged surface: 187.635  Volume: 264.75
  Hydrophobic surface: 333.99  Hydrophilic surface: 231.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03418459
PUBCHEM-ZINC05853847