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ENAMINE-ZINC01710930

 MMsINC code: MMs01243535
Type: Tautomer
Formula: C8H7N3O3
SMILES:   O=CN\N=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H7N3O3/c12-6-10-9-5-7-1-3-8(4-2-7)11(13)14/h1-6H,(H,10,12)/b9-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.162 g/mol  logS: -2.45676  SlogP: 0.6747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218118  Sterimol/B1: 2.097  Sterimol/B2: 2.88957  Sterimol/B3: 3.71435
  Sterimol/B4: 4.66452  Sterimol/L: 12.4526 
 
 Surface and Volume Properties
  Accessible surface: 370.184  Positive charged surface: 177.289  Negative charged surface: 192.895  Volume: 164.875
  Hydrophobic surface: 168.517  Hydrophilic surface: 201.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs01243534
ENAMINE-ZINC01710930