MMsINC Database Search


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MMsINC code: MMs01648650

Type: Neutral
Formula: C₂₂H₁₄N₄O₂

SMILES:

O1c2c(-c3cc(nc4c3c1nc(N)c4C#N)-c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C22H14N4O2/c1-27-13-8-6-12(7-9-13)17-10-15-14-4-2-3-5-18(14)28-22-19(15)20(25-17)16(11-23)21(24)26-22/h2-10H,1H3,(H2,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.418 kcal/mol

Physical Properties
Molecular Weight: 366.38 g/mol	logS: -6.8305	SlogP: 4.53198	Reactive groups: 0

Topological Properties
Globularity: 0.0025397	Sterimol/B1: 2.3744	Sterimol/B2: 2.37473	Sterimol/B3: 5.82018
Sterimol/B4: 8.13124	Sterimol/L: 16.5132

Surface and Volume Properties
Accessible surface: 609.423	Positive charged surface: 347.083	Negative charged surface: 237.614	Volume: 339.5
Hydrophobic surface: 417.979	Hydrophilic surface: 191.444

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.