MMsINC Database Search


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MMsINC code: MMs01120474

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1c(nc2c(cccc2)c1NCc1ccccc1)-c1cccnc1

InChI:

InChI=1/C20H16N4/c1-2-7-15(8-3-1)13-22-20-17-10-4-5-11-18(17)23-19(24-20)16-9-6-12-21-14-16/h1-12,14H,13H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8609 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -5.43756	SlogP: 4.5703	Reactive groups: 0

Topological Properties
Globularity: 0.0472968	Sterimol/B1: 3.61742	Sterimol/B2: 3.6175	Sterimol/B3: 4.79633
Sterimol/B4: 8.03509	Sterimol/L: 16.5588

Surface and Volume Properties
Accessible surface: 578.267	Positive charged surface: 348.111	Negative charged surface: 219.912	Volume: 312.5
Hydrophobic surface: 518.314	Hydrophilic surface: 59.953

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.