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SIAL-ZINC00408131

 MMsINC code: MMs03912914
Type: Neutral
Formula: C14H15N3O3
SMILES:   Oc1c2c(nc3c1cccc3)n(nc2C)CC(O)CO
InChI:   InChI=1/C14H15N3O3/c1-8-12-13(20)10-4-2-3-5-11(10)15-14(12)17(16-8)6-9(19)7-18/h2-5,9,18-19H,6-7H2,1H3,(H,15,20)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=78.3858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -2.93357  SlogP: 1.21812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490067  Sterimol/B1: 2.092  Sterimol/B2: 2.98962  Sterimol/B3: 3.09222
  Sterimol/B4: 9.39281  Sterimol/L: 14.2785 
 
 Surface and Volume Properties
  Accessible surface: 493.811  Positive charged surface: 323.569  Negative charged surface: 159.58  Volume: 251.375
  Hydrophobic surface: 350.593  Hydrophilic surface: 143.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.