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AURORAFEINCHEMIE-ZINC06732095

 MMsINC code: MMs00480080
Type: Ionized
Formula: C9H16N3+
SMILES:   [NH3+]CCCC(N)c1ncccc1
InChI:   InChI=1/C9H15N3/c10-6-3-4-8(11)9-5-1-2-7-12-9/h1-2,5,7-8H,3-4,6,10-11H2/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.248 g/mol  logS: -0.01509  SlogP: 0.199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105127  Sterimol/B1: 2.45066  Sterimol/B2: 3.09891  Sterimol/B3: 4.39639
  Sterimol/B4: 4.68156  Sterimol/L: 13.2248 
 
 Surface and Volume Properties
  Accessible surface: 406.452  Positive charged surface: 329.089  Negative charged surface: 77.3626  Volume: 182.5
  Hydrophobic surface: 259.898  Hydrophilic surface: 146.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00480078
AURORAFEINCHEMIE-ZINC06732095