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IBS-ZINC05207725

 MMsINC code: MMs01930638
Type: Neutral
Formula: C18H10N6O3
SMILES:   O=C1N(C(=O)c2c1cccc2)C=1n2nc(nc2NC(=O)C=1)-c1cccnc1
InChI:   InChI=1/C18H10N6O3/c25-13-8-14(23-16(26)11-5-1-2-6-12(11)17(23)27)24-18(20-13)21-15(22-24)10-4-3-7-19-9-10/h1-9H,(H,20,21,22,25)

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Potential Energy
Epot(MMFF94)=86.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.317 g/mol  logS: -5.2291  SlogP: 1.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497874  Sterimol/B1: 2.97457  Sterimol/B2: 3.33329  Sterimol/B3: 4.36519
  Sterimol/B4: 8.83659  Sterimol/L: 16.0762 
 
 Surface and Volume Properties
  Accessible surface: 566.114  Positive charged surface: 323.196  Negative charged surface: 242.917  Volume: 303.625
  Hydrophobic surface: 357.386  Hydrophilic surface: 208.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.