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IFLAB-ZINC02719590

 MMsINC code: MMs02001357
Type: Neutral
Formula: C13H14N5+
SMILES:   [nH+]1c2ncnc(Nc3ccc(cc3)CC)c2[nH]c1
InChI:   InChI=1/C13H13N5/c1-2-9-3-5-10(6-4-9)18-13-11-12(15-7-14-11)16-8-17-13/h3-8H,2H2,1H3,(H2,14,15,16,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.29 g/mol  logS: -4.36827  SlogP: 2.07797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195507  Sterimol/B1: 2.09695  Sterimol/B2: 3.46409  Sterimol/B3: 4.09992
  Sterimol/B4: 4.88722  Sterimol/L: 15.7503 
 
 Surface and Volume Properties
  Accessible surface: 474.387  Positive charged surface: 357.08  Negative charged surface: 117.307  Volume: 237.75
  Hydrophobic surface: 268.413  Hydrophilic surface: 205.974
 
 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


MMs02001358
IFLAB-ZINC02719590