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PUBCHEM-ZINC05818387

 MMsINC code: MMs03397541
Type: Ionized
Formula: C10H14N3+
SMILES:   [NH3+]CCc1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C10H13N3/c1-7-2-3-8-9(6-7)13-10(12-8)4-5-11/h2-3,6H,4-5,11H2,1H3,(H,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.243 g/mol  logS: -1.81232  SlogP: 0.65569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188899  Sterimol/B1: 2.38592  Sterimol/B2: 2.52055  Sterimol/B3: 3.14759
  Sterimol/B4: 4.7018  Sterimol/L: 13.7879 
 
 Surface and Volume Properties
  Accessible surface: 406.203  Positive charged surface: 308.567  Negative charged surface: 97.6353  Volume: 186.125
  Hydrophobic surface: 286.372  Hydrophilic surface: 119.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03397540
PUBCHEM-ZINC05818387