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NANOSIN-ZINC04737660

 MMsINC code: MMs02210075
Type: Neutral
Formula: C23H18N6
SMILES:   [nH]1c2c(c3nnc(nc13)N\N=C(/C)\c1ccc(cc1)-c1ccccc1)cccc2
InChI:   InChI=1/C23H18N6/c1-15(16-11-13-18(14-12-16)17-7-3-2-4-8-17)26-28-23-25-22-21(27-29-23)19-9-5-6-10-20(19)24-22/h2-14H,1H3,(H2,24,25,28,29)/b26-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.439 g/mol  logS: -8.10675  SlogP: 5.0092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166529  Sterimol/B1: 2.0449  Sterimol/B2: 2.63214  Sterimol/B3: 3.05274
  Sterimol/B4: 10.1637  Sterimol/L: 20.26 
 
 Surface and Volume Properties
  Accessible surface: 668.295  Positive charged surface: 348.045  Negative charged surface: 303.791  Volume: 363.125
  Hydrophobic surface: 547.094  Hydrophilic surface: 121.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.