MMsINC Database Search


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MMsINC code: MMs02504998

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1ccccc1C1=NC(CN=C1c1ncccc1)c1ccccc1

InChI:

InChI=1/C20H16N4/c1-2-8-15(9-3-1)18-14-23-19(16-10-4-6-12-21-16)20(24-18)17-11-5-7-13-22-17/h1-13,18H,14H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.861 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -3.68488	SlogP: 3.6054	Reactive groups: 0

Topological Properties
Globularity: 0.0744761	Sterimol/B1: 3.37627	Sterimol/B2: 3.72554	Sterimol/B3: 5.38018
Sterimol/B4: 5.84477	Sterimol/L: 15.8607

Surface and Volume Properties
Accessible surface: 568.94	Positive charged surface: 364.575	Negative charged surface: 204.366	Volume: 312.25
Hydrophobic surface: 531.237	Hydrophilic surface: 37.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.