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CHEMBLOCK-ZINC04226687

 MMsINC code: MMs00546793
Type: Tautomer
Formula: C7H15N3+2
SMILES:   [nH+]1ccn(c1)CC([NH3+])CC
InChI:   InChI=1/C7H13N3/c1-2-7(8)5-10-4-3-9-6-10/h3-4,6-7H,2,5,8H2,1H3/p+2/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.218 g/mol  logS: -0.05467  SlogP: -0.4109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13379  Sterimol/B1: 2.54188  Sterimol/B2: 3.37556  Sterimol/B3: 3.5098
  Sterimol/B4: 3.62529  Sterimol/L: 11.9379 
 
 Surface and Volume Properties
  Accessible surface: 354.643  Positive charged surface: 325.787  Negative charged surface: 28.8565  Volume: 158.375
  Hydrophobic surface: 184.406  Hydrophilic surface: 170.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00546792
CHEMBLOCK-ZINC04226687