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SPECS-ZINC00972851

 MMsINC code: MMs03934730
Type: Neutral
Formula: C11H6N6O3
SMILES:   O=C1NC(=O)Nc2nc3c(nc12)cc1NC(=O)Nc1c3
InChI:   InChI=1/C11H6N6O3/c18-9-7-8(16-11(20)17-9)13-4-2-6-5(1-3(4)12-7)14-10(19)15-6/h1-2H,(H2,14,15,19)(H2,13,16,17,18,20)

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Potential Energy
Epot(MMFF94)=30.8791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.208 g/mol  logS: -1.92295  SlogP: 0.8625  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.42028e-08  Sterimol/B1: 2.09713  Sterimol/B2: 2.09785  Sterimol/B3: 2.95058
  Sterimol/B4: 5.39698  Sterimol/L: 14.9289 
 
 Surface and Volume Properties
  Accessible surface: 422.365  Positive charged surface: 248.162  Negative charged surface: 174.203  Volume: 210.125
  Hydrophobic surface: 92.0046  Hydrophilic surface: 330.3604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.