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PUBCHEM-ZINC00874388

 MMsINC code: MMs02740484
Type: Ionized
Formula: C8H10N3O3-
SMILES:   O=C(Nc1n(cnc1)C)CCC(=O)[O-]
InChI:   InChI=1/C8H11N3O3/c1-11-5-9-4-6(11)10-7(12)2-3-8(13)14/h4-5H,2-3H2,1H3,(H,10,12)(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=12.2963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.186 g/mol  logS: -0.41659  SlogP: -0.7521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213239  Sterimol/B1: 1.97077  Sterimol/B2: 2.38408  Sterimol/B3: 2.38429
  Sterimol/B4: 5.83596  Sterimol/L: 13.8373 
 
 Surface and Volume Properties
  Accessible surface: 400.077  Positive charged surface: 270.104  Negative charged surface: 129.974  Volume: 178.875
  Hydrophobic surface: 238.21  Hydrophilic surface: 161.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02740483
PUBCHEM-ZINC00874388