MMsINC Database Search


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MMsINC code: MMs03313569

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

OC(=O)\C(=C\c1ncccc1)\c1ccccc1

InChI:

InChI=1/C14H11NO2/c16-14(17)13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-10H,(H,16,17)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5241 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -2.53237	SlogP: 2.7068	Reactive groups: 0

Topological Properties
Globularity: 0.110714	Sterimol/B1: 2.81365	Sterimol/B2: 3.43864	Sterimol/B3: 3.57153
Sterimol/B4: 5.33982	Sterimol/L: 14.2578

Surface and Volume Properties
Accessible surface: 443.566	Positive charged surface: 270.949	Negative charged surface: 172.617	Volume: 219.625
Hydrophobic surface: 360.141	Hydrophilic surface: 83.425

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.