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ASINEX-ZINC06667697

 MMsINC code: MMs00441924
Type: Tautomer
Formula: C7H15N3+2
SMILES:   [nH+]1ccn(CC[NH2+]C)c1C
InChI:   InChI=1/C7H13N3/c1-7-9-4-6-10(7)5-3-8-2/h4,6,8H,3,5H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.218 g/mol  logS: 0.40644  SlogP: -0.92978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972675  Sterimol/B1: 1.969  Sterimol/B2: 2.86355  Sterimol/B3: 3.0936
  Sterimol/B4: 6.04571  Sterimol/L: 11.4376 
 
 Surface and Volume Properties
  Accessible surface: 364.895  Positive charged surface: 337.551  Negative charged surface: 27.3446  Volume: 159.875
  Hydrophobic surface: 211.853  Hydrophilic surface: 153.042
 
 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:


MMs00441923
ASINEX-ZINC06667697