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PUBCHEM-ZINC05974177

 MMsINC code: MMs03469831
Type: Neutral
Formula: C21H16N6O
SMILES:   Oc1ccc(cc1)-c1[nH]c2cc(ccc2n1)-c1[nH]c2cc(ccc2n1)C(N)=N
InChI:   InChI=1/C21H16N6O/c22-19(23)12-3-7-15-17(9-12)27-21(25-15)13-4-8-16-18(10-13)26-20(24-16)11-1-5-14(28)6-2-11/h1-10,28H,(H3,22,23)(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.4 g/mol  logS: -7.68653  SlogP: 3.76287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000487282  Sterimol/B1: 2.12398  Sterimol/B2: 2.16781  Sterimol/B3: 3.96661
  Sterimol/B4: 5.42587  Sterimol/L: 22.3272 
 
 Surface and Volume Properties
  Accessible surface: 623.071  Positive charged surface: 356.435  Negative charged surface: 266.636  Volume: 338.625
  Hydrophobic surface: 392.666  Hydrophilic surface: 230.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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


MMs03469832
PUBCHEM-ZINC05974177