MMsINC Database Search


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MMsINC code: MMs00614003

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

Oc1ccc(NC(=O)\C(=C/c2ccc(cc2)C)\C#N)cc1

InChI:

InChI=1/C17H14N2O2/c1-12-2-4-13(5-3-12)10-14(11-18)17(21)19-15-6-8-16(20)9-7-15/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)=92.2445 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.35962	SlogP: 3.2463	Reactive groups: 0

Topological Properties
Globularity: 0.0714848	Sterimol/B1: 2.16291	Sterimol/B2: 2.87637	Sterimol/B3: 3.45289
Sterimol/B4: 9.68826	Sterimol/L: 13.6659

Surface and Volume Properties
Accessible surface: 529.585	Positive charged surface: 302.615	Negative charged surface: 226.969	Volume: 271.375
Hydrophobic surface: 385.927	Hydrophilic surface: 143.658

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.