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PUBCHEM-ZINC06915713

 MMsINC code: MMs03902432
Type: Neutral
Formula: C17H17N4O+
SMILES:   O(Cc1ccc(cc1)C#N)c1cc(nc2[n+]([nH]cc12)CC)C
InChI:   InChI=1/C17H16N4O/c1-3-21-17-15(10-19-21)16(8-12(2)20-17)22-11-14-6-4-13(9-18)5-7-14/h4-8,10H,3,11H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=104.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.35 g/mol  logS: -4.32595  SlogP: 3.1622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056974  Sterimol/B1: 2.81367  Sterimol/B2: 3.37241  Sterimol/B3: 4.46157
  Sterimol/B4: 6.78222  Sterimol/L: 18.2956 
 
 Surface and Volume Properties
  Accessible surface: 571.728  Positive charged surface: 359.897  Negative charged surface: 207.247  Volume: 292.625
  Hydrophobic surface: 391.271  Hydrophilic surface: 180.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.