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OAKWOOD-ZINC02528806

 MMsINC code: MMs02544601
Type: Ionized
Formula: C7H10N3O4-
SMILES:   O=C(N1CCN(CC1)C(=O)N)C(=O)[O-]
InChI:   InChI=1/C7H11N3O4/c8-7(14)10-3-1-9(2-4-10)5(11)6(12)13/h1-4H2,(H2,8,14)(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.174 g/mol  logS: -0.07604  SlogP: -3.0408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976037  Sterimol/B1: 2.38654  Sterimol/B2: 2.53757  Sterimol/B3: 3.54177
  Sterimol/B4: 4.93916  Sterimol/L: 11.553 
 
 Surface and Volume Properties
  Accessible surface: 372.807  Positive charged surface: 231.55  Negative charged surface: 141.257  Volume: 169
  Hydrophobic surface: 141.029  Hydrophilic surface: 231.778
 
 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:


MMs02544600
OAKWOOD-ZINC02528806