MMsINC Database Search


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MMsINC code: MMs01976027

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O=C(Nc1ccccc1)c1nc(Nc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C21H16N4O/c26-21(23-16-11-5-2-6-12-16)20-24-18-14-8-7-13-17(18)19(25-20)22-15-9-3-1-4-10-15/h1-14H,(H,23,26)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.5 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -5.86781	SlogP: 4.6257	Reactive groups: 0

Topological Properties
Globularity: 0.0273338	Sterimol/B1: 2.55721	Sterimol/B2: 2.76878	Sterimol/B3: 2.80969
Sterimol/B4: 11.6835	Sterimol/L: 15.1276

Surface and Volume Properties
Accessible surface: 598.493	Positive charged surface: 333.258	Negative charged surface: 260.501	Volume: 328.625
Hydrophobic surface: 518.615	Hydrophilic surface: 79.878

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.