MMsINC Database Search


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MMsINC code: MMs03751161

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)-c1c(-c2ccc(cc2)C#N)c(C#N)c(nc1C)N

InChI:

InChI=1/C21H16N4O/c1-13-19(15-7-9-17(26-2)10-8-15)20(18(12-23)21(24)25-13)16-5-3-14(11-22)4-6-16/h3-10H,1-2H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1974 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -6.07727	SlogP: 4.05819	Reactive groups: 0

Topological Properties
Globularity: 0.134476	Sterimol/B1: 2.22475	Sterimol/B2: 3.27773	Sterimol/B3: 3.87621
Sterimol/B4: 11.4644	Sterimol/L: 14.9566

Surface and Volume Properties
Accessible surface: 582.596	Positive charged surface: 373.035	Negative charged surface: 207.619	Volume: 334.125
Hydrophobic surface: 357.099	Hydrophilic surface: 225.497

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: 1

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Ions/Tautomers related molecules: no related molecules available.