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SIAL-ZINC04521578

 MMsINC code: MMs03916629
Type: Ionized
Formula: C6H9N2O3-
SMILES:   OC1CNC(=NC1C(=O)[O-])C
InChI:   InChI=1/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/p-1/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=32.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.149 g/mol  logS: -0.06783  SlogP: -2.5126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979435  Sterimol/B1: 2.76315  Sterimol/B2: 3.11091  Sterimol/B3: 3.92897
  Sterimol/B4: 4.84897  Sterimol/L: 9.81143 
 
 Surface and Volume Properties
  Accessible surface: 323.705  Positive charged surface: 205.646  Negative charged surface: 118.06  Volume: 136.625
  Hydrophobic surface: 158.154  Hydrophilic surface: 165.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03916628
SIAL-ZINC04521578