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APOLLO-ZINC01049769

 MMsINC code: MMs00049034
Type: Neutral
Formula: C3H3N3O2
SMILES:   O=[N+]([O-])c1[nH]ncc1
InChI:   InChI=1/C3H3N3O2/c7-6(8)3-1-2-4-5-3/h1-2H,(H,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.076 g/mol  logS: -0.92241  SlogP: 0.3179  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.697e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09771  Sterimol/B3: 2.56163
  Sterimol/B4: 4.2652  Sterimol/L: 8.78322 
 
 Surface and Volume Properties
  Accessible surface: 250.73  Positive charged surface: 109.117  Negative charged surface: 141.614  Volume: 88.5
  Hydrophobic surface: 106.638  Hydrophilic surface: 144.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.