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PUBCHEM-ZINC05162446

 MMsINC code: MMs03217931
Type: Ionized
Formula: C10H14N3O2+
SMILES:   O=C(NC(=O)C[NH3+])CNc1ccccc1
InChI:   InChI=1/C10H13N3O2/c11-6-9(14)13-10(15)7-12-8-4-2-1-3-5-8/h1-5,12H,6-7,11H2,(H,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.241 g/mol  logS: -1.40819  SlogP: -1.0168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00973326  Sterimol/B1: 2.3352  Sterimol/B2: 2.50177  Sterimol/B3: 3.50714
  Sterimol/B4: 4.26374  Sterimol/L: 15.9762 
 
 Surface and Volume Properties
  Accessible surface: 452.792  Positive charged surface: 309.647  Negative charged surface: 143.145  Volume: 206
  Hydrophobic surface: 262.92  Hydrophilic surface: 189.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03217930
PUBCHEM-ZINC05162446