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SIAL-ZINC04529877

 MMsINC code: MMs03917253
Type: Neutral
Formula: C12H16N3O+
SMILES:   OC1(/[N+](/N=C(C1)C)=C(\N)/c1ccccc1)C
InChI:   InChI=1/C12H15N3O/c1-9-8-12(2,16)15(14-9)11(13)10-6-4-3-5-7-10/h3-7,13,16H,8H2,1-2H3/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=83.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.28 g/mol  logS: -2.35818  SlogP: 0.8925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13255  Sterimol/B1: 3.01598  Sterimol/B2: 3.70721  Sterimol/B3: 4.02695
  Sterimol/B4: 4.46684  Sterimol/L: 13.0855 
 
 Surface and Volume Properties
  Accessible surface: 429.816  Positive charged surface: 283.022  Negative charged surface: 146.794  Volume: 220
  Hydrophobic surface: 313.114  Hydrophilic surface: 116.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.