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PUBCHEM-ZINC05974298

 MMsINC code: MMs03469961
Type: Neutral
Formula: C20H16N8O
SMILES:   o1c(ccc1-c1[nH]c2cc(ccc2n1)C(N)=N)-c1[nH]c2cc(ccc2n1)C(N)=N
InChI:   InChI=1/C20H16N8O/c21-17(22)9-1-3-11-13(7-9)27-19(25-11)15-5-6-16(29-15)20-26-12-4-2-10(18(23)24)8-14(12)28-20/h1-8H,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28)

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Potential Energy
Epot(MMFF94)=57.7821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.403 g/mol  logS: -8.03761  SlogP: 2.93434  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.92489e-08  Sterimol/B1: 2.09735  Sterimol/B2: 2.09821  Sterimol/B3: 4.81147
  Sterimol/B4: 5.55898  Sterimol/L: 21.7784 
 
 Surface and Volume Properties
  Accessible surface: 651.733  Positive charged surface: 386.091  Negative charged surface: 265.643  Volume: 349.875
  Hydrophobic surface: 338.906  Hydrophilic surface: 312.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03469962
PUBCHEM-ZINC05974298