MMsINC Database Search


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MMsINC code: MMs02048566

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1cc2[nH]cnc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3758 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.87533	SlogP: 2.8324	Reactive groups: 0

Topological Properties
Globularity: 0.0227188	Sterimol/B1: 2.42044	Sterimol/B2: 2.48377	Sterimol/B3: 3.39588
Sterimol/B4: 7.30863	Sterimol/L: 17.3125

Surface and Volume Properties
Accessible surface: 536.356	Positive charged surface: 388.315	Negative charged surface: 148.041	Volume: 276.75
Hydrophobic surface: 427.826	Hydrophilic surface: 108.53

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.