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PUBCHEM-ZINC05591239

 MMsINC code: MMs03315861
Type: Neutral
Formula: C12H14ClN5O
SMILES:   Clc1cc(-c2nc(nc(n2)N)NCCC)c(O)cc1
InChI:   InChI=1/C12H14ClN5O/c1-2-5-15-12-17-10(16-11(14)18-12)8-6-7(13)3-4-9(8)19/h3-4,6,19H,2,5H2,1H3,(H3,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-34.7239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.731 g/mol  logS: -4.758  SlogP: 2.3017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011272  Sterimol/B1: 2.3866  Sterimol/B2: 2.41101  Sterimol/B3: 5.39816
  Sterimol/B4: 6.10799  Sterimol/L: 15.7871 
 
 Surface and Volume Properties
  Accessible surface: 509.872  Positive charged surface: 320.647  Negative charged surface: 183.69  Volume: 252.375
  Hydrophobic surface: 317.696  Hydrophilic surface: 192.176
 
 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.