MMsINC Database Search


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MMsINC code: MMs03653591

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1c(cc(-c2ccc(cc2C)C)c(C#N)c1N)-c1ncccc1

InChI:

InChI=1/C19H16N4/c1-12-6-7-14(13(2)9-12)15-10-18(17-5-3-4-8-22-17)23-19(21)16(15)11-20/h3-10H,1-2H3,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9694 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -4.98987	SlogP: 3.88132	Reactive groups: 0

Topological Properties
Globularity: 0.073626	Sterimol/B1: 3.35881	Sterimol/B2: 3.45714	Sterimol/B3: 4.30749
Sterimol/B4: 7.44954	Sterimol/L: 15.9103

Surface and Volume Properties
Accessible surface: 559.428	Positive charged surface: 343.786	Negative charged surface: 214.407	Volume: 302.25
Hydrophobic surface: 414.23	Hydrophilic surface: 145.198

Pharmacophoric Properties
Hydrogen bond donors: 1	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.