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PUBCHEM-ZINC05580791

 MMsINC code: MMs03313313
Type: Neutral
Formula: C20H17N7
SMILES:   n1c2cc(NN=Nc3ccc(cc3)C(N)=N)ccc2cc2c1cc(N)cc2
InChI:   InChI=1/C20H17N7/c21-15-5-1-13-9-14-4-8-17(11-19(14)24-18(13)10-15)26-27-25-16-6-2-12(3-7-16)20(22)23/h1-11H,21H2,(H3,22,23)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.405 g/mol  logS: -5.58395  SlogP: 4.36507  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.54648e-07  Sterimol/B1: 2.09791  Sterimol/B2: 2.10383  Sterimol/B3: 3.15759
  Sterimol/B4: 5.63251  Sterimol/L: 21.991 
 
 Surface and Volume Properties
  Accessible surface: 624.968  Positive charged surface: 344.698  Negative charged surface: 269.199  Volume: 335.5
  Hydrophobic surface: 402.902  Hydrophilic surface: 222.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03313314
PUBCHEM-ZINC05580791