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NANOSIN-ZINC04763456

 MMsINC code: MMs02212516
Type: Neutral
Formula: C20H21BrN4
SMILES:   Brc1cc2c(nc(nc2-c2ccccc2)N\N=C(\C(C)(C)C)/C)cc1
InChI:   InChI=1/C20H21BrN4/c1-13(20(2,3)4)24-25-19-22-17-11-10-15(21)12-16(17)18(23-19)14-8-6-5-7-9-14/h5-12H,1-4H3,(H,22,23,25)/b24-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.32 g/mol  logS: -6.99469  SlogP: 5.8932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046533  Sterimol/B1: 3.54328  Sterimol/B2: 3.70044  Sterimol/B3: 4.69598
  Sterimol/B4: 7.4603  Sterimol/L: 15.6097 
 
 Surface and Volume Properties
  Accessible surface: 636.752  Positive charged surface: 326.954  Negative charged surface: 301.758  Volume: 355.25
  Hydrophobic surface: 536.258  Hydrophilic surface: 100.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.