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IBS-ZINC00494172

 MMsINC code: MMs01739127
Type: Neutral
Formula: C16H13N4+
SMILES:   [nH+]1c2c(n(C)c1-c1nc3c(cc1)cccc3)ccnc2
InChI:   InChI=1/C16H12N4/c1-20-15-8-9-17-10-14(15)19-16(20)13-7-6-11-4-2-3-5-12(11)18-13/h2-10H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.308 g/mol  logS: -3.65906  SlogP: 2.9618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211247  Sterimol/B1: 2.1462  Sterimol/B2: 2.28148  Sterimol/B3: 3.26522
  Sterimol/B4: 6.32551  Sterimol/L: 15.792 
 
 Surface and Volume Properties
  Accessible surface: 481.515  Positive charged surface: 335.36  Negative charged surface: 140.74  Volume: 258
  Hydrophobic surface: 360.165  Hydrophilic surface: 121.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01739128
IBS-ZINC00494172