MMsINC Database Search


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MMsINC code: MMs00630209

Type: Neutral
Formula: C₂₁H₁₆N₄

SMILES:

n1cnc2c(n(Cc3ccccc3)c(C)c2C#N)c1-c1ccccc1

InChI:

InChI=1/C21H16N4/c1-15-18(12-22)20-21(25(15)13-16-8-4-2-5-9-16)19(23-14-24-20)17-10-6-3-7-11-17/h2-11,14H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.326 kcal/mol

Physical Properties
Molecular Weight: 324.387 g/mol	logS: -5.26785	SlogP: 4.5931	Reactive groups: 0

Topological Properties
Globularity: 0.263816	Sterimol/B1: 3.4077	Sterimol/B2: 4.7475	Sterimol/B3: 5.25099
Sterimol/B4: 7.27498	Sterimol/L: 14.0247

Surface and Volume Properties
Accessible surface: 535.899	Positive charged surface: 312.798	Negative charged surface: 221.081	Volume: 320.5
Hydrophobic surface: 383.971	Hydrophilic surface: 151.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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.