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PUBCHEM-ZINC05911820

 MMsINC code: MMs03441296
Type: Neutral
Formula: C7H12N3O2+
SMILES:   O(C(=O)N(C)C)C[n+]1cc[nH]c1
InChI:   InChI=1/C7H11N3O2/c1-9(2)7(11)12-6-10-4-3-8-5-10/h3-5H,6H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=-3.34628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.192 g/mol  logS: 0.29238  SlogP: 0.2243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950657  Sterimol/B1: 3.26081  Sterimol/B2: 3.57504  Sterimol/B3: 3.59578
  Sterimol/B4: 3.94842  Sterimol/L: 12.2458 
 
 Surface and Volume Properties
  Accessible surface: 391.145  Positive charged surface: 365.282  Negative charged surface: 25.8628  Volume: 166.75
  Hydrophobic surface: 244.459  Hydrophilic surface: 146.686
 
 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.