MMsINC Database Search


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MMsINC code: MMs01540155

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O=C1N(CC(=O)c2[nH]ccc2)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C16H15N3O3/c1-16(11-6-3-2-4-7-11)14(21)19(15(22)18-16)10-13(20)12-8-5-9-17-12/h2-9,17H,10H2,1H3,(H,18,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3266 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.82499	SlogP: 1.9761	Reactive groups: 0

Topological Properties
Globularity: 0.0790131	Sterimol/B1: 2.11351	Sterimol/B2: 2.45985	Sterimol/B3: 5.47159
Sterimol/B4: 6.23339	Sterimol/L: 16.3423

Surface and Volume Properties
Accessible surface: 519.439	Positive charged surface: 271.169	Negative charged surface: 248.27	Volume: 274.875
Hydrophobic surface: 341.756	Hydrophilic surface: 177.683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.