MMsINC Database Search


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MMsINC code: MMs01680249

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O=C(C)C1=CC(c2[nH]c3c(n2)cccc3)=C(n2c1nc1c2cccc1)C

InChI:

InChI=1/C21H16N4O/c1-12-14(20-22-16-7-3-4-8-17(16)23-20)11-15(13(2)26)21-24-18-9-5-6-10-19(18)25(12)21/h3-11H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.194 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -5.11467	SlogP: 4.2868	Reactive groups: 1

Topological Properties
Globularity: 0.0331328	Sterimol/B1: 3.24634	Sterimol/B2: 3.59996	Sterimol/B3: 3.8341
Sterimol/B4: 8.05853	Sterimol/L: 16.6432

Surface and Volume Properties
Accessible surface: 577.279	Positive charged surface: 316.017	Negative charged surface: 261.262	Volume: 321.625
Hydrophobic surface: 485.33	Hydrophilic surface: 91.949

Pharmacophoric Properties
Hydrogen bond donors: 2	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.