MMsINC Database Search


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MMsINC code: MMs02670584

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(C(=O)c1n2c(-c3c(C=C2)cccc3)c(C#N)c1C)CC

InChI:

InChI=1/C17H14N2O2/c1-3-21-17(20)15-11(2)14(10-18)16-13-7-5-4-6-12(13)8-9-19(15)16/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3384 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.88552	SlogP: 3.4532	Reactive groups: 0

Topological Properties
Globularity: 0.0126175	Sterimol/B1: 2.37668	Sterimol/B2: 2.52219	Sterimol/B3: 2.85446
Sterimol/B4: 7.91472	Sterimol/L: 14.5274

Surface and Volume Properties
Accessible surface: 512.556	Positive charged surface: 283.419	Negative charged surface: 229.137	Volume: 272
Hydrophobic surface: 384.449	Hydrophilic surface: 128.107

Pharmacophoric Properties
Hydrogen bond donors: 0	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.