MMsINC Database Search


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MMsINC code: MMs02610392

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

O(c1ccc(-n2ccnc2)cc1)c1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H16N4O2/c1-25-18-6-2-15(3-7-18)16-12-22-20(23-13-16)26-19-8-4-17(5-9-19)24-11-10-21-14-24/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.941 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -5.47104	SlogP: 4.1302	Reactive groups: 0

Topological Properties
Globularity: 0.0324827	Sterimol/B1: 3.27739	Sterimol/B2: 3.58917	Sterimol/B3: 3.99698
Sterimol/B4: 5.42909	Sterimol/L: 20.7514

Surface and Volume Properties
Accessible surface: 612.527	Positive charged surface: 393.826	Negative charged surface: 206.472	Volume: 326.5
Hydrophobic surface: 533.761	Hydrophilic surface: 78.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.