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PUBCHEM-ZINC05764933

 MMsINC code: MMs03378456
Type: Neutral
Formula: C9H12N3O2+
SMILES:   O(CC#C)Cn1cc[n+](C)c1\C=N\O
InChI:   InChI=1/C9H11N3O2/c1-3-6-14-8-12-5-4-11(2)9(12)7-10-13/h1,4-5,7H,6,8H2,2H3/p+1

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Potential Energy
Epot(MMFF94)=49.6157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.214 g/mol  logS: -0.17267  SlogP: 0.353608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181665  Sterimol/B1: 2.37303  Sterimol/B2: 2.51327  Sterimol/B3: 3.39076
  Sterimol/B4: 5.81987  Sterimol/L: 14.1729 
 
 Surface and Volume Properties
  Accessible surface: 433.048  Positive charged surface: 318.183  Negative charged surface: 114.865  Volume: 194.25
  Hydrophobic surface: 236.432  Hydrophilic surface: 196.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.