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PUBCHEM-ZINC05134858

 MMsINC code: MMs03209835
Type: Ionized
Formula: C5H8N3O2-
SMILES:   O=C([O-])CC1NC(=NC1)N
InChI:   InChI=1/C5H9N3O2/c6-5-7-2-3(8-5)1-4(9)10/h3H,1-2H2,(H,9,10)(H3,6,7,8)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-26.0257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.138 g/mol  logS: -0.09214  SlogP: -2.5871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101326  Sterimol/B1: 2.23269  Sterimol/B2: 2.91622  Sterimol/B3: 3.04966
  Sterimol/B4: 5.6142  Sterimol/L: 10.4065 
 
 Surface and Volume Properties
  Accessible surface: 309.304  Positive charged surface: 205.699  Negative charged surface: 103.605  Volume: 124.125
  Hydrophobic surface: 102.178  Hydrophilic surface: 207.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03209834
PUBCHEM-ZINC05134858