MMsINC Database Search


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MMsINC code: MMs01744918

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O(c1cc(ccc1)C)c1nc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C20H15N3O/c1-14-7-6-8-15(13-14)24-20-16-9-2-3-10-17(16)22-19(23-20)18-11-4-5-12-21-18/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9668 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -6.09863	SlogP: 4.79252	Reactive groups: 0

Topological Properties
Globularity: 0.120967	Sterimol/B1: 2.36378	Sterimol/B2: 3.53506	Sterimol/B3: 5.98612
Sterimol/B4: 8.64802	Sterimol/L: 14.1246

Surface and Volume Properties
Accessible surface: 562.305	Positive charged surface: 335.161	Negative charged surface: 221.782	Volume: 306.625
Hydrophobic surface: 514.018	Hydrophilic surface: 48.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.