MMsINC Database Search


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MMsINC code: MMs00143525

Type: Neutral
Formula: C₂₂H₁₄N₄O₂

SMILES:

O=C(n1c2c(nc1)cccc2)c1ccc(cc1)C(=O)n1c2c(nc1)cccc2

InChI:

InChI=1/C22H14N4O2/c27-21(25-13-23-17-5-1-3-7-19(17)25)15-9-11-16(12-10-15)22(28)26-14-24-18-6-2-4-8-20(18)26/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.849 kcal/mol

Physical Properties
Molecular Weight: 366.38 g/mol	logS: -6.32272	SlogP: 3.763	Reactive groups: 0

Topological Properties
Globularity: 0.158256	Sterimol/B1: 2.55517	Sterimol/B2: 3.6564	Sterimol/B3: 6.07704
Sterimol/B4: 7.37972	Sterimol/L: 14.9744

Surface and Volume Properties
Accessible surface: 610.469	Positive charged surface: 320.467	Negative charged surface: 290.002	Volume: 338.625
Hydrophobic surface: 491.35	Hydrophilic surface: 119.119

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.