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PUBCHEM-ZINC06092926

 MMsINC code: MMs03539111
Type: Ionized
Formula: C9H11N2O3-
SMILES:   Oc1ccc(cc1)CC(NN)C(=O)[O-]
InChI:   InChI=1/C9H12N2O3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5,10H2,(H,13,14)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.198 g/mol  logS: -0.98554  SlogP: -1.48353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127484  Sterimol/B1: 2.47653  Sterimol/B2: 2.94922  Sterimol/B3: 4.05492
  Sterimol/B4: 4.67282  Sterimol/L: 12.3024 
 
 Surface and Volume Properties
  Accessible surface: 385.598  Positive charged surface: 214.553  Negative charged surface: 171.045  Volume: 181.25
  Hydrophobic surface: 176.275  Hydrophilic surface: 209.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03539110
PUBCHEM-ZINC06092926