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IFLAB-ZINC04059874

 MMsINC code: MMs02010275
Type: Neutral
Formula: C13H14N5+
SMILES:   [nH+]1c2ncnc(Nc3cc(cc(c3)C)C)c2[nH]c1
InChI:   InChI=1/C13H13N5/c1-8-3-9(2)5-10(4-8)18-13-11-12(15-6-14-11)16-7-17-13/h3-7H,1-2H3,(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)=32.6094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.29 g/mol  logS: -4.32697  SlogP: 2.13244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112217  Sterimol/B1: 2.07826  Sterimol/B2: 2.29445  Sterimol/B3: 2.914
  Sterimol/B4: 7.33822  Sterimol/L: 13.9402 
 
 Surface and Volume Properties
  Accessible surface: 476.74  Positive charged surface: 353.707  Negative charged surface: 123.033  Volume: 237.375
  Hydrophobic surface: 293.403  Hydrophilic surface: 183.337
 
 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


MMs02010276
IFLAB-ZINC04059874