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PUBCHEM-ZINC02192987

 MMsINC code: MMs02883956
Type: Neutral
Formula: C13H16ClN5O
SMILES:   Clc1cc(-c2nc(nc(n2)N)NCCCC)c(O)cc1
InChI:   InChI=1/C13H16ClN5O/c1-2-3-6-16-13-18-11(17-12(15)19-13)9-7-8(14)4-5-10(9)20/h4-5,7,20H,2-3,6H2,1H3,(H3,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-34.8572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.758 g/mol  logS: -5.27322  SlogP: 2.6918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111829  Sterimol/B1: 2.38386  Sterimol/B2: 2.42729  Sterimol/B3: 5.17219
  Sterimol/B4: 6.66187  Sterimol/L: 16.9937 
 
 Surface and Volume Properties
  Accessible surface: 549.614  Positive charged surface: 355.875  Negative charged surface: 187.488  Volume: 270.375
  Hydrophobic surface: 349.599  Hydrophilic surface: 200.015
 
 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.