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NCID-ZINC01723539

 MMsINC code: MMs02347799
Type: Neutral
Formula: C6H5N3O3
SMILES:   O=C1NC(=O)NC2=C1CNC2=O
InChI:   InChI=1/C6H5N3O3/c10-4-2-1-7-5(11)3(2)8-6(12)9-4/h1H2,(H,7,11)(H2,8,9,10,12)

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Potential Energy
Epot(MMFF94)=-22.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.124 g/mol  logS: -1.04285  SlogP: -1.7903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236971  Sterimol/B1: 2.37886  Sterimol/B2: 2.37925  Sterimol/B3: 3.31744
  Sterimol/B4: 5.19645  Sterimol/L: 9.71216 
 
 Surface and Volume Properties
  Accessible surface: 308.977  Positive charged surface: 189.125  Negative charged surface: 119.851  Volume: 130
  Hydrophobic surface: 56.2551  Hydrophilic surface: 252.7219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.