MMsINC Database Search


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MMsINC code: MMs01974309

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C20H15N3O/c24-20(14-7-2-1-3-8-14)21-16-10-6-9-15(13-16)19-22-17-11-4-5-12-18(17)23-19/h1-13H,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1082 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -6.46023	SlogP: 4.4822	Reactive groups: 0

Topological Properties
Globularity: 0.0125397	Sterimol/B1: 2.61981	Sterimol/B2: 3.00561	Sterimol/B3: 3.41675
Sterimol/B4: 7.98322	Sterimol/L: 17.9079

Surface and Volume Properties
Accessible surface: 572.777	Positive charged surface: 311.969	Negative charged surface: 260.808	Volume: 305
Hydrophobic surface: 501.435	Hydrophilic surface: 71.342

Pharmacophoric Properties
Hydrogen bond donors: 3	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.