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KEYORGANICS-ZINC01393511

 MMsINC code: MMs02101442
Type: Neutral
Formula: C18H13N6+
SMILES:   [nH+]1c2c(n3c1N=CC=C3c1ccc(-n3ncnc3)cc1)cccc2
InChI:   InChI=1/C18H12N6/c1-2-4-17-15(3-1)22-18-20-10-9-16(24(17)18)13-5-7-14(8-6-13)23-12-19-11-21-23/h1-12H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.344 g/mol  logS: -5.23726  SlogP: 2.45849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765957  Sterimol/B1: 2.52007  Sterimol/B2: 3.6005  Sterimol/B3: 3.70952
  Sterimol/B4: 9.15448  Sterimol/L: 15.1535 
 
 Surface and Volume Properties
  Accessible surface: 529.395  Positive charged surface: 349.885  Negative charged surface: 179.51  Volume: 297.375
  Hydrophobic surface: 363.382  Hydrophilic surface: 166.013
 
 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


MMs02101443
KEYORGANICS-ZINC01393511