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ASINEX-ZINC02598094

 MMsINC code: MMs00275659
Type: Ionized
Formula: C7H14N3+
SMILES:   [NH3+]CCCCn1ccnc1
InChI:   InChI=1/C7H13N3/c8-3-1-2-5-10-6-4-9-7-10/h4,6-7H,1-3,5,8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.26319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.21 g/mol  logS: 0.04638  SlogP: 0.1716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798948  Sterimol/B1: 2.35186  Sterimol/B2: 3.02351  Sterimol/B3: 3.54109
  Sterimol/B4: 4.14743  Sterimol/L: 12.5596 
 
 Surface and Volume Properties
  Accessible surface: 365.637  Positive charged surface: 316.89  Negative charged surface: 48.7469  Volume: 157.875
  Hydrophobic surface: 243.227  Hydrophilic surface: 122.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00275657
ASINEX-ZINC02598094