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IFLAB-ZINC04291486

 MMsINC code: MMs02036338
Type: Ionized
Formula: C6H9N2O3-
SMILES:   O=C1NCCNC1CC(=O)[O-]
InChI:   InChI=1/C6H10N2O3/c9-5(10)3-4-6(11)8-2-1-7-4/h4,7H,1-3H2,(H,8,11)(H,9,10)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=26.2524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.149 g/mol  logS: 0.1829  SlogP: -2.7856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895525  Sterimol/B1: 2.41482  Sterimol/B2: 2.72307  Sterimol/B3: 2.91106
  Sterimol/B4: 5.65446  Sterimol/L: 10.6412 
 
 Surface and Volume Properties
  Accessible surface: 320.355  Positive charged surface: 212.146  Negative charged surface: 108.208  Volume: 136.75
  Hydrophobic surface: 144.615  Hydrophilic surface: 175.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02036337
IFLAB-ZINC04291486