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PUBCHEM-ZINC05188233

 MMsINC code: MMs03221765
Type: Ionized
Formula: C10H15N3O2
SMILES:   O=C([O-])CCCNC1=[N+](CCC1)CC#N
InChI:   InChI=1/C10H15N3O2/c11-5-8-13-7-2-3-9(13)12-6-1-4-10(14)15/h1-4,6-8H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.37575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: -0.67738  SlogP: -1.16552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060728  Sterimol/B1: 2.23677  Sterimol/B2: 2.54768  Sterimol/B3: 3.81886
  Sterimol/B4: 7.07759  Sterimol/L: 13.6814 
 
 Surface and Volume Properties
  Accessible surface: 450.419  Positive charged surface: 305.271  Negative charged surface: 145.148  Volume: 207.5
  Hydrophobic surface: 243.444  Hydrophilic surface: 206.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  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:


MMs03221764
PUBCHEM-ZINC05188233