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NCID-ZINC04367261

 MMsINC code: MMs02384485
Type: Neutral
Formula: C13H16N5+
SMILES:   [NH2+]=C(Nc1nccc(c1)C)Nc1nccc(c1)C
InChI:   InChI=1/C13H15N5/c1-9-3-5-15-11(7-9)17-13(14)18-12-8-10(2)4-6-16-12/h3-8H,1-2H3,(H3,14,15,16,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-54.1193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.306 g/mol  logS: -2.4825  SlogP: 0.73254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254445  Sterimol/B1: 2.55313  Sterimol/B2: 3.28586  Sterimol/B3: 3.53596
  Sterimol/B4: 4.90221  Sterimol/L: 16.1116 
 
 Surface and Volume Properties
  Accessible surface: 490.242  Positive charged surface: 354.093  Negative charged surface: 136.15  Volume: 244.625
  Hydrophobic surface: 375.494  Hydrophilic surface: 114.748
 
 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


MMs02384486
NCID-ZINC04367261