MMsINC Database Search


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MMsINC code: MMs01744806

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

O(c1ccc(OC)cc1)c1nc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C20H15N3O2/c1-24-14-9-11-15(12-10-14)25-20-16-6-2-3-7-17(16)22-19(23-20)18-8-4-5-13-21-18/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.188 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -5.67509	SlogP: 4.4927	Reactive groups: 0

Topological Properties
Globularity: 0.0678007	Sterimol/B1: 2.42054	Sterimol/B2: 4.40161	Sterimol/B3: 4.74503
Sterimol/B4: 8.30738	Sterimol/L: 16.0746

Surface and Volume Properties
Accessible surface: 588.086	Positive charged surface: 379.566	Negative charged surface: 203.113	Volume: 314.5
Hydrophobic surface: 523.92	Hydrophilic surface: 64.166

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.