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PEAKDALE-ZINC01499833

 MMsINC code: MMs02611695
Type: Tautomer
Formula: C17H16N5+
SMILES:   [nH+]1cc2n(-c3c(N=C2NCc2ccncc2)cccc3)c1C
InChI:   InChI=1/C17H15N5/c1-12-19-11-16-17(20-10-13-6-8-18-9-7-13)21-14-4-2-3-5-15(14)22(12)16/h2-9,11H,10H2,1H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.35 g/mol  logS: -2.75681  SlogP: 2.44272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050049  Sterimol/B1: 2.69829  Sterimol/B2: 3.64347  Sterimol/B3: 3.65148
  Sterimol/B4: 8.11006  Sterimol/L: 15.4439 
 
 Surface and Volume Properties
  Accessible surface: 545.159  Positive charged surface: 397.242  Negative charged surface: 147.918  Volume: 290.625
  Hydrophobic surface: 426.375  Hydrophilic surface: 118.784
 
 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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Parent related molecule:


MMs02611694
PEAKDALE-ZINC01499833