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PUBCHEM-ZINC05497684

 MMsINC code: MMs03287055
Type: Ionized
Formula: C8H12N3O3-
SMILES:   O=C1NC(=CC(N1)NCCC(=O)[O-])C
InChI:   InChI=1/C8H13N3O3/c1-5-4-6(11-8(14)10-5)9-3-2-7(12)13/h4,6,9H,2-3H2,1H3,(H,12,13)(H2,10,11,14)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-51.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.202 g/mol  logS: -0.11778  SlogP: -1.7413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582026  Sterimol/B1: 2.53213  Sterimol/B2: 2.95082  Sterimol/B3: 3.22118
  Sterimol/B4: 6.07472  Sterimol/L: 13.5375 
 
 Surface and Volume Properties
  Accessible surface: 406.896  Positive charged surface: 244.895  Negative charged surface: 162.001  Volume: 180.25
  Hydrophobic surface: 184.75  Hydrophilic surface: 222.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03287054
PUBCHEM-ZINC05497684