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PUBCHEM-ZINC06293043

 MMsINC code: MMs03660518
Type: Neutral
Formula: C9H10N2O4
SMILES:   OC1=CC(=O)C(=CC1=N)CC(N)C(O)=O
InChI:   InChI=1/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,13H,2,11H2,(H,14,15)/b10-5-/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -0.86727  SlogP: -0.24083  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0640013  Sterimol/B1: 2.85771  Sterimol/B2: 2.86223  Sterimol/B3: 3.2588
  Sterimol/B4: 5.165  Sterimol/L: 12.389 
 
 Surface and Volume Properties
  Accessible surface: 387.612  Positive charged surface: 226.421  Negative charged surface: 161.191  Volume: 183.125
  Hydrophobic surface: 119.497  Hydrophilic surface: 268.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03660520
PUBCHEM-ZINC06293043


MMs03660519
PUBCHEM-ZINC06293043