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PUBCHEM-ZINC05973929

 MMsINC code: MMs03469475
Type: Neutral
Formula: C12H13N3O2
SMILES:   O=C1N=CNc2n(ccc12)C1CC(C=C1)CO
InChI:   InChI=1/C12H13N3O2/c16-6-8-1-2-9(5-8)15-4-3-10-11(15)13-7-14-12(10)17/h1-4,7-9,16H,5-6H2,(H,13,14,17)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=48.4946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -1.14659  SlogP: 1.2871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870076  Sterimol/B1: 2.5342  Sterimol/B2: 3.30625  Sterimol/B3: 3.88497
  Sterimol/B4: 6.02285  Sterimol/L: 13.8353 
 
 Surface and Volume Properties
  Accessible surface: 432.647  Positive charged surface: 284.428  Negative charged surface: 148.218  Volume: 216.375
  Hydrophobic surface: 227.262  Hydrophilic surface: 205.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.