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PUBCHEM-ZINC06520235

 MMsINC code: MMs03778740
Type: Neutral
Formula: C12H14N2O3
SMILES:   O=C1N(c2c(N=C1C)cccc2)CC(O)CO
InChI:   InChI=1/C12H14N2O3/c1-8-12(17)14(6-9(16)7-15)11-5-3-2-4-10(11)13-8/h2-5,9,15-16H,6-7H2,1H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=78.7752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -1.68774  SlogP: 0.4788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701994  Sterimol/B1: 2.18097  Sterimol/B2: 2.87034  Sterimol/B3: 3.09509
  Sterimol/B4: 8.74031  Sterimol/L: 12.2799 
 
 Surface and Volume Properties
  Accessible surface: 438.036  Positive charged surface: 287.356  Negative charged surface: 150.68  Volume: 220.25
  Hydrophobic surface: 309.86  Hydrophilic surface: 128.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.