MMsINC Database Search


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MMsINC code: MMs02767718

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)Nc1ccccc1C)\C#N

InChI:

InChI=1/C17H14N2O2/c1-12-4-2-3-5-16(12)19-17(21)14(11-18)10-13-6-8-15(20)9-7-13/h2-10,20H,1H3,(H,19,21)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1285 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.04617	SlogP: 3.2463	Reactive groups: 0

Topological Properties
Globularity: 0.00995436	Sterimol/B1: 1.97003	Sterimol/B2: 2.47778	Sterimol/B3: 2.9435
Sterimol/B4: 6.73287	Sterimol/L: 17.0283

Surface and Volume Properties
Accessible surface: 520.562	Positive charged surface: 283.472	Negative charged surface: 237.09	Volume: 271.875
Hydrophobic surface: 385.402	Hydrophilic surface: 135.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.