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IBS-ZINC00541368

 MMsINC code: MMs01750992
Type: Neutral
Formula: C13H9N5O
SMILES:   O=C(n1nc(C#N)c(C#N)c1N)c1cc(ccc1)C
InChI:   InChI=1/C13H9N5O/c1-8-3-2-4-9(5-8)13(19)18-12(16)10(6-14)11(7-15)17-18/h2-5H,16H2,1H3

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Potential Energy
Epot(MMFF94)=103.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.249 g/mol  logS: -3.23098  SlogP: 1.20559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0059303  Sterimol/B1: 2.32128  Sterimol/B2: 2.53008  Sterimol/B3: 3.4872
  Sterimol/B4: 6.37275  Sterimol/L: 15.0875 
 
 Surface and Volume Properties
  Accessible surface: 468.37  Positive charged surface: 233.218  Negative charged surface: 235.152  Volume: 232.875
  Hydrophobic surface: 224.017  Hydrophilic surface: 244.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.