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PUBCHEM-ZINC05818427

 MMsINC code: MMs03397567
Type: Ionized
Formula: C10H14N3+
SMILES:   [NH3+]C(C)c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C10H13N3/c1-6-3-4-8-9(5-6)13-10(12-8)7(2)11/h3-5,7H,11H2,1-2H3,(H,12,13)/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.243 g/mol  logS: -2.07806  SlogP: 1.26972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489514  Sterimol/B1: 2.74318  Sterimol/B2: 2.93587  Sterimol/B3: 3.28327
  Sterimol/B4: 4.87835  Sterimol/L: 12.7381 
 
 Surface and Volume Properties
  Accessible surface: 401.029  Positive charged surface: 284.476  Negative charged surface: 116.553  Volume: 184.375
  Hydrophobic surface: 280.918  Hydrophilic surface: 120.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03397566
PUBCHEM-ZINC05818427