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IBS-ZINC02139604

 MMsINC code: MMs01794577
Type: Neutral
Formula: C6H4N4O3
SMILES:   OC1=NC=2N=CNC(=O)C=2NC1=O
InChI:   InChI=1/C6H4N4O3/c11-4-2-3(7-1-8-4)10-6(13)5(12)9-2/h1H,(H,9,12)(H2,7,8,10,11,13)

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Potential Energy
Epot(MMFF94)=32.2277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.123 g/mol  logS: -1.39521  SlogP: -1.6001  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.73396e-07  Sterimol/B1: 2.09604  Sterimol/B2: 2.09825  Sterimol/B3: 2.33042
  Sterimol/B4: 5.18242  Sterimol/L: 10.1284 
 
 Surface and Volume Properties
  Accessible surface: 313.339  Positive charged surface: 193.207  Negative charged surface: 120.132  Volume: 135.875
  Hydrophobic surface: 30.2807  Hydrophilic surface: 283.0583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.