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PUBCHEM-ZINC05503530

 MMsINC code: MMs03290241
Type: Neutral
Formula: C14H17N3O2
SMILES:   O=C1N=C(NC(Cc2ccccc2)=C1CC(O)C)N
InChI:   InChI=1/C14H17N3O2/c1-9(18)7-11-12(16-14(15)17-13(11)19)8-10-5-3-2-4-6-10/h2-6,9,18H,7-8H2,1H3,(H3,15,16,17,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=34.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.75816  SlogP: 0.69857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169909  Sterimol/B1: 3.05765  Sterimol/B2: 3.54031  Sterimol/B3: 3.92771
  Sterimol/B4: 8.30706  Sterimol/L: 12.5697 
 
 Surface and Volume Properties
  Accessible surface: 473.399  Positive charged surface: 293.718  Negative charged surface: 179.681  Volume: 247.5
  Hydrophobic surface: 268.076  Hydrophilic surface: 205.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.