MMsINC Database Search


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MMsINC code: MMs03107863

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc(Nc2ccncc2)c2c(n1)cccc2

InChI:

InChI=1/C20H14N4O2/c1-2-4-16-15(3-1)20(22-14-7-9-21-10-8-14)24-19(23-16)13-5-6-17-18(11-13)26-12-25-17/h1-11H,12H2,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5122 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -5.44862	SlogP: 4.1641	Reactive groups: 0

Topological Properties
Globularity: 0.0144031	Sterimol/B1: 2.69062	Sterimol/B2: 2.81186	Sterimol/B3: 3.43155
Sterimol/B4: 10.0524	Sterimol/L: 14.9139

Surface and Volume Properties
Accessible surface: 572.053	Positive charged surface: 356.181	Negative charged surface: 204.337	Volume: 316.125
Hydrophobic surface: 455.136	Hydrophilic surface: 116.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.