MMsINC Database Search


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MMsINC code: MMs00560480

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1cc2[nH]ncc2cc1

InChI:

InChI=1/C16H15N3O3/c1-21-14-6-4-10(7-15(14)22-2)16(20)18-12-5-3-11-9-17-19-13(11)8-12/h3-9H,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.386 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.73835	SlogP: 2.8324	Reactive groups: 0

Topological Properties
Globularity: 0.0219265	Sterimol/B1: 2.1819	Sterimol/B2: 2.50465	Sterimol/B3: 3.3102
Sterimol/B4: 7.36504	Sterimol/L: 17.2526

Surface and Volume Properties
Accessible surface: 537.78	Positive charged surface: 374.982	Negative charged surface: 157.643	Volume: 276.875
Hydrophobic surface: 422.16	Hydrophilic surface: 115.62

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