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PUBCHEM-ZINC02010918

 MMsINC code: MMs02849070
Type: Neutral
Formula: C11H16N3+
SMILES:   [n+]1(c2c([nH]c1)cccc2)CCNCC
InChI:   InChI=1/C11H15N3/c1-2-12-7-8-14-9-13-10-5-3-4-6-11(10)14/h3-6,9,12H,2,7-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.27 g/mol  logS: -1.76835  SlogP: 1.3313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566647  Sterimol/B1: 2.78738  Sterimol/B2: 3.38077  Sterimol/B3: 4.1566
  Sterimol/B4: 5.04469  Sterimol/L: 13.6992 
 
 Surface and Volume Properties
  Accessible surface: 434.186  Positive charged surface: 332.175  Negative charged surface: 102.01  Volume: 205.75
  Hydrophobic surface: 318.032  Hydrophilic surface: 116.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02849071
PUBCHEM-ZINC02010918