MMsINC Database Search


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MMsINC code: MMs01513573

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(NCC=C)\C(=C/c1c2c(ccc1)cccc2)\C#N

InChI:

InChI=1/C17H14N2O/c1-2-10-19-17(20)15(12-18)11-14-8-5-7-13-6-3-4-9-16(13)14/h2-9,11H,1,10H2,(H,19,20)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5772 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.7979	SlogP: 3.04898	Reactive groups: 0

Topological Properties
Globularity: 0.0288613	Sterimol/B1: 2.37939	Sterimol/B2: 3.97431	Sterimol/B3: 4.49139
Sterimol/B4: 5.47591	Sterimol/L: 16.4429

Surface and Volume Properties
Accessible surface: 519.273	Positive charged surface: 269.526	Negative charged surface: 238.675	Volume: 268.125
Hydrophobic surface: 360.161	Hydrophilic surface: 159.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.