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CHEMBLOCK-ZINC04180289

 MMsINC code: MMs00545265
Type: Neutral
Formula: C19H21N5O3
SMILES:   O=C(NCc1ccccc1)C(=O)NN\C(=C/C(=O)NCc1cccnc1)\C
InChI:   InChI=1/C19H21N5O3/c1-14(10-17(25)21-13-16-8-5-9-20-11-16)23-24-19(27)18(26)22-12-15-6-3-2-4-7-15/h2-11,23H,12-13H2,1H3,(H,21,25)(H,22,26)(H,24,27)/b14-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.409 g/mol  logS: -2.66193  SlogP: 1.0716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311815  Sterimol/B1: 2.00744  Sterimol/B2: 3.48882  Sterimol/B3: 3.97951
  Sterimol/B4: 8.74209  Sterimol/L: 21.7663 
 
 Surface and Volume Properties
  Accessible surface: 692.651  Positive charged surface: 434.394  Negative charged surface: 258.257  Volume: 350.625
  Hydrophobic surface: 519.105  Hydrophilic surface: 173.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00545266
CHEMBLOCK-ZINC04180289