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PUBCHEM-ZINC02028968

 MMsINC code: MMs02858297
Type: Ionized
Formula: C10H13N2O2-
SMILES:   O=C([O-])\C=C\c1ncn(c1)CCCC
InChI:   InChI=1/C10H14N2O2/c1-2-3-6-12-7-9(11-8-12)4-5-10(13)14/h4-5,7-8H,2-3,6H2,1H3,(H,13,14)/p-1/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.16469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.226 g/mol  logS: -1.8159  SlogP: 0.7127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536726  Sterimol/B1: 2.39474  Sterimol/B2: 2.91346  Sterimol/B3: 4.15295
  Sterimol/B4: 4.78573  Sterimol/L: 15.7088 
 
 Surface and Volume Properties
  Accessible surface: 431.332  Positive charged surface: 271.796  Negative charged surface: 159.536  Volume: 195
  Hydrophobic surface: 268.53  Hydrophilic surface: 162.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs02858296
PUBCHEM-ZINC02028968