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MMsINC code: MMs01366467

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

Oc1c2ncccc2ccc1C(Nc1ncccn1)c1ccccc1O

InChI:

InChI=1/C20H16N4O2/c25-16-7-2-1-6-14(16)18(24-20-22-11-4-12-23-20)15-9-8-13-5-3-10-21-17(13)19(15)26/h1-12,18,25-26H,(H,22,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1413 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -4.08638	SlogP: 3.733	Reactive groups: 0

Topological Properties
Globularity: 0.122843	Sterimol/B1: 2.40815	Sterimol/B2: 3.37159	Sterimol/B3: 5.48134
Sterimol/B4: 8.13299	Sterimol/L: 15.4368

Surface and Volume Properties
Accessible surface: 582.326	Positive charged surface: 385.924	Negative charged surface: 190.995	Volume: 321.75
Hydrophobic surface: 460.835	Hydrophilic surface: 121.491

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.