MMsINC Database Search


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MMsINC code: MMs00577961

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O1c2cc(ccc2OC1)CN1C(=O)C(C#N)=C(C=C1C)C

InChI:

InChI=1/C16H14N2O3/c1-10-5-11(2)18(16(19)13(10)7-17)8-12-3-4-14-15(6-12)21-9-20-14/h3-6H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8083 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.33087	SlogP: 2.76778	Reactive groups: 0

Topological Properties
Globularity: 0.135741	Sterimol/B1: 2.33108	Sterimol/B2: 4.78125	Sterimol/B3: 5.32144
Sterimol/B4: 5.54865	Sterimol/L: 14.3979

Surface and Volume Properties
Accessible surface: 496.366	Positive charged surface: 292.163	Negative charged surface: 204.204	Volume: 263.5
Hydrophobic surface: 339.279	Hydrophilic surface: 157.087

Pharmacophoric Properties
Hydrogen bond donors: 0	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.