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PUBCHEM-ZINC05967939

 MMsINC code: MMs03467596
Type: Neutral
Formula: C6H10N3O+
SMILES:   O=C([n+]1cc[nH]c1)N(C)C
InChI:   InChI=1/C6H9N3O/c1-8(2)6(10)9-4-3-7-5-9/h3-5H,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.166 g/mol  logS: 0.01874  SlogP: -0.1681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330959  Sterimol/B1: 2.23557  Sterimol/B2: 2.50401  Sterimol/B3: 3.32543
  Sterimol/B4: 3.94758  Sterimol/L: 10.1981 
 
 Surface and Volume Properties
  Accessible surface: 319.096  Positive charged surface: 291.783  Negative charged surface: 27.3127  Volume: 136.125
  Hydrophobic surface: 180.695  Hydrophilic surface: 138.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.