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NCID-ZINC01729799

 MMsINC code: MMs02352942
Type: Ionized
Formula: C6H9N2O3-
SMILES:   O=C1N(CC(=O)[O-])C(NC1)C
InChI:   InChI=1/C6H10N2O3/c1-4-7-2-5(9)8(4)3-6(10)11/h4,7H,2-3H2,1H3,(H,10,11)/p-1/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.149 g/mol  logS: -0.03713  SlogP: -2.4859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195159  Sterimol/B1: 2.41179  Sterimol/B2: 2.59563  Sterimol/B3: 3.48004
  Sterimol/B4: 6.0872  Sterimol/L: 9.29058 
 
 Surface and Volume Properties
  Accessible surface: 318.034  Positive charged surface: 190.95  Negative charged surface: 127.083  Volume: 141.625
  Hydrophobic surface: 143.573  Hydrophilic surface: 174.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02352941
NCID-ZINC01729799