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CHEMDIV-ZINC05696207

 MMsINC code: MMs00997189
Type: Neutral
Formula: C19H18N5+
SMILES:   [nH+]1c2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[nH]c1
InChI:   InChI=1/C19H17N5/c1-3-7-15(8-4-1)11-24(12-16-9-5-2-6-10-16)19-17-18(21-13-20-17)22-14-23-19/h1-10,13-14H,11-12H2,(H,20,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.388 g/mol  logS: -5.22202  SlogP: 3.5116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.435492  Sterimol/B1: 3.96829  Sterimol/B2: 4.01681  Sterimol/B3: 5.43574
  Sterimol/B4: 6.38488  Sterimol/L: 12.5353 
 
 Surface and Volume Properties
  Accessible surface: 524.466  Positive charged surface: 369.01  Negative charged surface: 155.456  Volume: 317
  Hydrophobic surface: 395.286  Hydrophilic surface: 129.18
 
 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


MMs00997190
CHEMDIV-ZINC05696207