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NCID-ZINC04096031

 MMsINC code: MMs02382549
Type: Ionized
Formula: C5H8N3O4-
SMILES:   O=C([O-])C(NC(=[NH2+])N)CC(=O)[O-]
InChI:   InChI=1/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-91.0034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.136 g/mol  logS: -0.28119  SlogP: -6.0917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571655  Sterimol/B1: 2.57339  Sterimol/B2: 3.14272  Sterimol/B3: 3.98617
  Sterimol/B4: 4.44944  Sterimol/L: 9.91445 
 
 Surface and Volume Properties
  Accessible surface: 323.239  Positive charged surface: 189.731  Negative charged surface: 133.508  Volume: 137.875
  Hydrophobic surface: 52.5018  Hydrophilic surface: 270.7372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 3
  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:


MMs02382548
NCID-ZINC04096031