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FDA-ZINC02041046

 MMsINC code: MMs01725803
Type: Neutral
Formula: C10H16N3+
SMILES:   [NH+](=C(/NCc1ccccc1)\NC)/C
InChI:   InChI=1/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-41.0782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.259 g/mol  logS: -1.44261  SlogP: -0.6716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112694  Sterimol/B1: 2.23041  Sterimol/B2: 3.6333  Sterimol/B3: 3.65813
  Sterimol/B4: 6.37864  Sterimol/L: 12.9208 
 
 Surface and Volume Properties
  Accessible surface: 426.962  Positive charged surface: 338.285  Negative charged surface: 88.6773  Volume: 199.75
  Hydrophobic surface: 380.562  Hydrophilic surface: 46.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs01725804
FDA-ZINC02041046