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ENAMINE-ZINC03221888

 MMsINC code: MMs01313937
Type: Tautomer
Formula: C21H16N4O3
SMILES:   O=C1N(C(C(=O)C(C#N)c2nc3c(n2C)cccc3)C)C(=O)c2c1cccc2
InChI:   InChI=1/C21H16N4O3/c1-12(25-20(27)13-7-3-4-8-14(13)21(25)28)18(26)15(11-22)19-23-16-9-5-6-10-17(16)24(19)2/h3-10,12,15H,1-2H3/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.384 g/mol  logS: -4.82012  SlogP: 2.79348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828538  Sterimol/B1: 2.10501  Sterimol/B2: 2.22875  Sterimol/B3: 6.72627
  Sterimol/B4: 7.50428  Sterimol/L: 17.5056 
 
 Surface and Volume Properties
  Accessible surface: 620.97  Positive charged surface: 329.593  Negative charged surface: 291.378  Volume: 344.125
  Hydrophobic surface: 440.236  Hydrophilic surface: 180.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01313936
ENAMINE-ZINC03221888