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IBS-ZINC04744652

 MMsINC code: MMs01891406
Type: Neutral
Formula: C17H17N4+
SMILES:   [NH3+]CCn1c2c(cc(cc2)C)c2nc3c(nc12)cccc3
InChI:   InChI=1/C17H16N4/c1-11-6-7-15-12(10-11)16-17(21(15)9-8-18)20-14-5-3-2-4-13(14)19-16/h2-7,10H,8-9,18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.351 g/mol  logS: -4.53398  SlogP: 2.55442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316621  Sterimol/B1: 2.7056  Sterimol/B2: 2.77115  Sterimol/B3: 3.09206
  Sterimol/B4: 9.17627  Sterimol/L: 14.7043 
 
 Surface and Volume Properties
  Accessible surface: 527.003  Positive charged surface: 356.713  Negative charged surface: 164.77  Volume: 277.625
  Hydrophobic surface: 408.132  Hydrophilic surface: 118.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01891407
IBS-ZINC04744652