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PUBCHEM-ZINC00007760

 MMsINC code: MMs02626331
Type: Neutral
Formula: C20H16N6
SMILES:   n1c(Nc2c(cc(cc2C)C#N)C)ccnc1Nc1ccc(cc1)C#N
InChI:   InChI=1/C20H16N6/c1-13-9-16(12-22)10-14(2)19(13)25-18-7-8-23-20(26-18)24-17-5-3-15(11-21)4-6-17/h3-10H,1-2H3,(H2,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.39 g/mol  logS: -5.46418  SlogP: 4.32401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636293  Sterimol/B1: 2.16119  Sterimol/B2: 3.0663  Sterimol/B3: 4.46042
  Sterimol/B4: 6.71494  Sterimol/L: 20.2913 
 
 Surface and Volume Properties
  Accessible surface: 613.058  Positive charged surface: 362.404  Negative charged surface: 250.654  Volume: 332.5
  Hydrophobic surface: 387.177  Hydrophilic surface: 225.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.