MMsINC Database Search


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MMsINC code: MMs01513589

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O(CC#N)c1ccc(cc1OC)\C=C(\C(=O)NCC=C)/C#N

InChI:

InChI=1/C16H15N3O3/c1-3-7-19-16(20)13(11-18)9-12-4-5-14(22-8-6-17)15(10-12)21-2/h3-5,9-10H,1,7-8H2,2H3,(H,19,20)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4393 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.39815	SlogP: 1.80677	Reactive groups: 0

Topological Properties
Globularity: 0.0227234	Sterimol/B1: 2.05169	Sterimol/B2: 2.95602	Sterimol/B3: 3.07161
Sterimol/B4: 8.04882	Sterimol/L: 18.7685

Surface and Volume Properties
Accessible surface: 578.948	Positive charged surface: 353.803	Negative charged surface: 225.145	Volume: 286.375
Hydrophobic surface: 310.421	Hydrophilic surface: 268.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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.