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MDPI-ZINC04264704

 MMsINC code: MMs02185020
Type: Neutral
Formula: C13H11N11
SMILES:   n1c(nc(nc1N)N)-c1cc(cc(c1)C#N)-c1nc(nc(n1)N)N
InChI:   InChI=1/C13H11N11/c14-4-5-1-6(8-19-10(15)23-11(16)20-8)3-7(2-5)9-21-12(17)24-13(18)22-9/h1-3H,(H4,15,16,19,20,23)(H4,17,18,21,22,24)

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Potential Energy
Epot(MMFF94)=-106.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.308 g/mol  logS: -6.52825  SlogP: -0.408916  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.50626e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09796  Sterimol/B3: 5.21132
  Sterimol/B4: 7.4551  Sterimol/L: 16.2723 
 
 Surface and Volume Properties
  Accessible surface: 553.962  Positive charged surface: 366.583  Negative charged surface: 176.308  Volume: 277.125
  Hydrophobic surface: 85.706  Hydrophilic surface: 468.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.