MMsINC Database Search


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MMsINC code: MMs02199802

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(CCOc1ccc(cc1)C#N)c1ccc(cc1)C(NO)=C

InChI:

InChI=1/C17H16N2O3/c1-13(19-20)15-4-8-17(9-5-15)22-11-10-21-16-6-2-14(12-18)3-7-16/h2-9,19-20H,1,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.831 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.661	SlogP: 2.96558	Reactive groups: 1

Topological Properties
Globularity: 0.0265777	Sterimol/B1: 2.31019	Sterimol/B2: 2.59152	Sterimol/B3: 3.64057
Sterimol/B4: 5.13169	Sterimol/L: 20.7121

Surface and Volume Properties
Accessible surface: 578.045	Positive charged surface: 328.923	Negative charged surface: 249.122	Volume: 287.75
Hydrophobic surface: 379.255	Hydrophilic surface: 198.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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.