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ASINEX-ZINC02288831

 MMsINC code: MMs00267696
Type: Neutral
Formula: C12H12N10
SMILES:   n1c(nc(nc1N)N)-c1ccc(cc1)-c1nc(nc(n1)N)N
InChI:   InChI=1/C12H12N10/c13-9-17-7(18-10(14)21-9)5-1-2-6(4-3-5)8-19-11(15)22-12(16)20-8/h1-4H,(H4,13,14,17,18,21)(H4,15,16,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-113.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.298 g/mol  logS: -6.17732  SlogP: -0.2806  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.6801e-07  Sterimol/B1: 2.09741  Sterimol/B2: 2.09887  Sterimol/B3: 3.2853
  Sterimol/B4: 5.70193  Sterimol/L: 15.6616 
 
 Surface and Volume Properties
  Accessible surface: 515.376  Positive charged surface: 357.497  Negative charged surface: 146.808  Volume: 260.875
  Hydrophobic surface: 128.177  Hydrophilic surface: 387.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.