MMsINC Database Search


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MMsINC code: MMs01747557

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1c(nc2c(cccc2)c1NCc1ccccc1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6111 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -5.40636	SlogP: 4.5703	Reactive groups: 0

Topological Properties
Globularity: 0.0466166	Sterimol/B1: 3.61722	Sterimol/B2: 3.61754	Sterimol/B3: 4.77252
Sterimol/B4: 8.2568	Sterimol/L: 16.6017

Surface and Volume Properties
Accessible surface: 587.678	Positive charged surface: 351.502	Negative charged surface: 231.051	Volume: 314.125
Hydrophobic surface: 526.455	Hydrophilic surface: 61.223

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.