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PUBCHEM-ZINC03091359

 MMsINC code: MMs02992207
Type: Ionized
Formula: C8H9N2O3-
SMILES:   OC(C(N)C(=O)[O-])c1cccnc1
InChI:   InChI=1/C8H10N2O3/c9-6(8(12)13)7(11)5-2-1-3-10-4-5/h1-4,6-7,11H,9H2,(H,12,13)/p-1/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.171 g/mol  logS: 0.15459  SlogP: -1.7123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862546  Sterimol/B1: 2.93574  Sterimol/B2: 3.05678  Sterimol/B3: 3.33112
  Sterimol/B4: 4.78399  Sterimol/L: 11.0709 
 
 Surface and Volume Properties
  Accessible surface: 349.135  Positive charged surface: 214.091  Negative charged surface: 135.044  Volume: 161.75
  Hydrophobic surface: 176.531  Hydrophilic surface: 172.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02992206
PUBCHEM-ZINC03091359