MMsINC Database Search


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MMsINC code: MMs01540154

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4029 kcal/mol

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

Topological Properties
Globularity: 0.0957875	Sterimol/B1: 2.4211	Sterimol/B2: 2.78849	Sterimol/B3: 4.89518
Sterimol/B4: 7.14087	Sterimol/L: 14.7065

Surface and Volume Properties
Accessible surface: 520.649	Positive charged surface: 278.753	Negative charged surface: 241.896	Volume: 274.125
Hydrophobic surface: 340.506	Hydrophilic surface: 180.143

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.