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PUBCHEM-ZINC06487539

 MMsINC code: MMs03762381
Type: Ionized
Formula: C6H9N4O3-
SMILES:   OC1c2n(nnn2)C(C(O)C)C1[O-]
InChI:   InChI=1/C6H9N4O3/c1-2(11)3-4(12)5(13)6-7-8-9-10(3)6/h2-5,11,13H,1H3/q-1/t2-,3-,4+,5+/m0/s1

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Potential Energy
Epot(MMFF94)=30.0237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.163 g/mol  logS: 1.0252  SlogP: -1.3679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208812  Sterimol/B1: 3.08457  Sterimol/B2: 3.47226  Sterimol/B3: 4.48867
  Sterimol/B4: 4.82488  Sterimol/L: 9.49011 
 
 Surface and Volume Properties
  Accessible surface: 329.057  Positive charged surface: 157.235  Negative charged surface: 137.714  Volume: 151.375
  Hydrophobic surface: 169.814  Hydrophilic surface: 159.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03762380
PUBCHEM-ZINC06487539