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KEYORGANICS-ZINC01391723

 MMsINC code: MMs02100159
Type: Neutral
Formula: C11H15N3O3
SMILES:   OC1N(c2nc(cc(c2)C)C)C(=O)N(C)C1O
InChI:   InChI=1/C11H15N3O3/c1-6-4-7(2)12-8(5-6)14-10(16)9(15)13(3)11(14)17/h4-5,9-10,15-16H,1-3H3/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=31.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.259 g/mol  logS: -0.56186  SlogP: 0.20704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414718  Sterimol/B1: 2.29254  Sterimol/B2: 2.62801  Sterimol/B3: 3.25745
  Sterimol/B4: 7.08258  Sterimol/L: 12.5432 
 
 Surface and Volume Properties
  Accessible surface: 451.633  Positive charged surface: 314.663  Negative charged surface: 136.969  Volume: 221.5
  Hydrophobic surface: 319.884  Hydrophilic surface: 131.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.