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ENAMINE-ZINC04864870

 MMsINC code: MMs01559482
Type: Neutral
Formula: C15H17N4O+
SMILES:   O=C1N(CC(=N)C1n1cc[n+](c1)C)c1ccc(cc1)C
InChI:   InChI=1/C15H17N4O/c1-11-3-5-12(6-4-11)19-9-13(16)14(15(19)20)18-8-7-17(2)10-18/h3-8,10,14,16H,9H2,1-2H3/q+1/b16-13+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.328 g/mol  logS: -2.79804  SlogP: 1.68339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585446  Sterimol/B1: 2.84029  Sterimol/B2: 3.53047  Sterimol/B3: 3.76728
  Sterimol/B4: 6.39737  Sterimol/L: 16.2173 
 
 Surface and Volume Properties
  Accessible surface: 515.641  Positive charged surface: 375.935  Negative charged surface: 139.706  Volume: 266.125
  Hydrophobic surface: 357.879  Hydrophilic surface: 157.762
 
 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


MMs01559483
ENAMINE-ZINC04864870