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CHEMSTAR-ZINC06129952

 MMsINC code: MMs01120175
Type: Tautomer
Formula: C21H15N5
SMILES:   [nH]1cc(c2c1cccc2)\C=C/1\c2c(nc(N)c(C#N)c2C)C(C#N)=C\1C
InChI:   InChI=1/C21H15N5/c1-11-15(7-13-10-25-18-6-4-3-5-14(13)18)19-12(2)17(9-23)21(24)26-20(19)16(11)8-22/h3-7,10,25H,1-2H3,(H2,24,26)/b15-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.386 g/mol  logS: -5.029  SlogP: 4.17649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105719  Sterimol/B1: 3.43891  Sterimol/B2: 4.3925  Sterimol/B3: 5.3376
  Sterimol/B4: 7.00409  Sterimol/L: 15.3803 
 
 Surface and Volume Properties
  Accessible surface: 564.229  Positive charged surface: 314.305  Negative charged surface: 247.853  Volume: 325.125
  Hydrophobic surface: 301.363  Hydrophilic surface: 262.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01120174
CHEMSTAR-ZINC06129952