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ENAMINE-ZINC03193581

 MMsINC code: MMs01302111
Type: Neutral
Formula: C15H14N3O2+
SMILES:   O=C1NC(=O)Nc2[n+](c(cc(c12)C)C)-c1ccccc1
InChI:   InChI=1/C15H13N3O2/c1-9-8-10(2)18(11-6-4-3-5-7-11)13-12(9)14(19)17-15(20)16-13/h3-8H,1-2H3,(H,17,19,20)/p+1

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Potential Energy
Epot(MMFF94)=61.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.296 g/mol  logS: -3.47181  SlogP: 1.85544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843571  Sterimol/B1: 3.26896  Sterimol/B2: 3.43085  Sterimol/B3: 3.72044
  Sterimol/B4: 7.13294  Sterimol/L: 12.7905 
 
 Surface and Volume Properties
  Accessible surface: 465.662  Positive charged surface: 277.252  Negative charged surface: 188.41  Volume: 247.875
  Hydrophobic surface: 327.879  Hydrophilic surface: 137.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.