MMsINC Database Search


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MMsINC code: MMs01394496

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O=C(NCc1cc(ccc1)C(=O)N)c1ccccc1C(=O)N

InChI:

InChI=1/C16H15N3O3/c17-14(20)11-5-3-4-10(8-11)9-19-16(22)13-7-2-1-6-12(13)15(18)21/h1-8H,9H2,(H2,17,20)(H2,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3852 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.80315	SlogP: 1.0808	Reactive groups: 0

Topological Properties
Globularity: 0.0851007	Sterimol/B1: 2.71298	Sterimol/B2: 4.31124	Sterimol/B3: 4.52105
Sterimol/B4: 6.46176	Sterimol/L: 15.5076

Surface and Volume Properties
Accessible surface: 539.371	Positive charged surface: 317.741	Negative charged surface: 221.63	Volume: 276.125
Hydrophobic surface: 307.041	Hydrophilic surface: 232.33

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.