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MMsINC code: MMs02137616

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O(C)c1cc(N\C=C(/C#N)\C(OCC)=O)cc2c1nccc2

InChI:

InChI=1/C16H15N3O3/c1-3-22-16(20)12(9-17)10-19-13-7-11-5-4-6-18-15(11)14(8-13)21-2/h4-8,10,19H,3H2,1-2H3/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7879 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.21517	SlogP: 2.62588	Reactive groups: 0

Topological Properties
Globularity: 0.0096527	Sterimol/B1: 2.52446	Sterimol/B2: 2.64925	Sterimol/B3: 4.17724
Sterimol/B4: 6.60846	Sterimol/L: 17.0865

Surface and Volume Properties
Accessible surface: 560.869	Positive charged surface: 370.127	Negative charged surface: 185.86	Volume: 282.125
Hydrophobic surface: 394.987	Hydrophilic surface: 165.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.