MMsINC Database Search


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MMsINC code: MMs01762893

Type: Neutral
Formula: C₂₁H₁₅N₃O₃

SMILES:

O(c1ccc(cc1)C(OC)=O)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C21H15N3O3/c1-26-21(25)15-6-8-16(9-7-15)27-20-17-4-2-3-5-18(17)23-19(24-20)14-10-12-22-13-11-14/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1689 kcal/mol

Physical Properties
Molecular Weight: 357.369 g/mol	logS: -6.03764	SlogP: 4.2707	Reactive groups: 0

Topological Properties
Globularity: 0.0437476	Sterimol/B1: 3.01777	Sterimol/B2: 4.24547	Sterimol/B3: 5.35901
Sterimol/B4: 7.37584	Sterimol/L: 17.1826

Surface and Volume Properties
Accessible surface: 612.876	Positive charged surface: 399.161	Negative charged surface: 203.466	Volume: 334
Hydrophobic surface: 525.956	Hydrophilic surface: 86.92

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.