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NCID-ZINC04994127

 MMsINC code: MMs02425435
Type: Neutral
Formula: C18H16N5+
SMILES:   [nH+]1c2ncnc(NC(c3ccccc3)c3ccccc3)c2[nH]c1
InChI:   InChI=1/C18H15N5/c1-3-7-13(8-4-1)15(14-9-5-2-6-10-14)23-18-16-17(20-11-19-16)21-12-22-18/h1-12,15H,(H2,19,20,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.361 g/mol  logS: -5.09107  SlogP: 3.069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194581  Sterimol/B1: 2.51223  Sterimol/B2: 3.43404  Sterimol/B3: 5.05511
  Sterimol/B4: 9.74849  Sterimol/L: 13.7374 
 
 Surface and Volume Properties
  Accessible surface: 548.099  Positive charged surface: 379.876  Negative charged surface: 168.223  Volume: 298.25
  Hydrophobic surface: 380.776  Hydrophilic surface: 167.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02425436
NCID-ZINC04994127