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CHEMBLOCK-ZINC04357516

 MMsINC code: MMs00548911
Type: Neutral
Formula: C18H19N5O3
SMILES:   O=C(Nc1ccc(cc1)C)C(=O)NN\C(=C/C(=O)Nc1cccnc1)\C
InChI:   InChI=1/C18H19N5O3/c1-12-5-7-14(8-6-12)21-17(25)18(26)23-22-13(2)10-16(24)20-15-4-3-9-19-11-15/h3-11,22H,1-2H3,(H,20,24)(H,21,25)(H,23,26)/b13-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.382 g/mol  logS: -3.24777  SlogP: 1.49182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230484  Sterimol/B1: 2.95673  Sterimol/B2: 3.64973  Sterimol/B3: 4.7736
  Sterimol/B4: 6.28219  Sterimol/L: 20.7531 
 
 Surface and Volume Properties
  Accessible surface: 643.394  Positive charged surface: 394.598  Negative charged surface: 248.797  Volume: 332.125
  Hydrophobic surface: 490.622  Hydrophilic surface: 152.772
 
 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


MMs00548912
CHEMBLOCK-ZINC04357516