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ASINEX-ZINC02545833

 MMsINC code: MMs00274603
Type: Tautomer
Formula: C7H15N3+2
SMILES:   [nH+]1ccn(CCC[NH3+])c1C
InChI:   InChI=1/C7H13N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2-3,5,8H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.218 g/mol  logS: 0.28025  SlogP: -0.49098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100735  Sterimol/B1: 1.969  Sterimol/B2: 2.67808  Sterimol/B3: 3.13992
  Sterimol/B4: 6.03191  Sterimol/L: 11.2015 
 
 Surface and Volume Properties
  Accessible surface: 365.866  Positive charged surface: 334.941  Negative charged surface: 30.9245  Volume: 158.75
  Hydrophobic surface: 192.618  Hydrophilic surface: 173.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00274602
ASINEX-ZINC02545833