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NCID-ZINC01729798

 MMsINC code: MMs02352940
Type: Ionized
Formula: C7H11N2O3-
SMILES:   O=C1N(CC(=O)[O-])C(NC1)(C)C
InChI:   InChI=1/C7H12N2O3/c1-7(2)8-3-5(10)9(7)4-6(11)12/h8H,3-4H2,1-2H3,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.176 g/mol  logS: -0.53957  SlogP: -2.0958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.417302  Sterimol/B1: 2.25254  Sterimol/B2: 2.90181  Sterimol/B3: 4.96961
  Sterimol/B4: 5.81731  Sterimol/L: 9.5353 
 
 Surface and Volume Properties
  Accessible surface: 340.378  Positive charged surface: 210.129  Negative charged surface: 130.249  Volume: 157.375
  Hydrophobic surface: 167.651  Hydrophilic surface: 172.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02352939
NCID-ZINC01729798