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NCID-ZINC02549349

 MMsINC code: MMs02380280
Type: Ionized
Formula: C6H9N2O2-
SMILES:   O=C([O-])C1N=C(NCC1)C
InChI:   InChI=1/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=26.6386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.15 g/mol  logS: -0.47214  SlogP: -1.4834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146162  Sterimol/B1: 2.97223  Sterimol/B2: 3.05882  Sterimol/B3: 3.10619
  Sterimol/B4: 5.15777  Sterimol/L: 9.25011 
 
 Surface and Volume Properties
  Accessible surface: 317.823  Positive charged surface: 207.191  Negative charged surface: 110.632  Volume: 131.625
  Hydrophobic surface: 180.109  Hydrophilic surface: 137.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02380279
NCID-ZINC02549349