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CHEMBLOCK-ZINC02192839

 MMsINC code: MMs00530431
Type: Tautomer
Formula: C10H15N3+2
SMILES:   [nH+]1c2c(n(c1)CCC[NH3+])cccc2
InChI:   InChI=1/C10H13N3/c11-6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-2,4-5,8H,3,6-7,11H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.251 g/mol  logS: -1.54294  SlogP: 0.3538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720648  Sterimol/B1: 2.55832  Sterimol/B2: 3.28966  Sterimol/B3: 3.4978
  Sterimol/B4: 5.82752  Sterimol/L: 12.5743 
 
 Surface and Volume Properties
  Accessible surface: 402.843  Positive charged surface: 327.656  Negative charged surface: 75.1872  Volume: 190.375
  Hydrophobic surface: 250.429  Hydrophilic surface: 152.414
 
 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:


MMs00530430
CHEMBLOCK-ZINC02192839