MMsINC Database Search


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MMsINC code: MMs02379901

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

OC1(NC(=O)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C14H11NO2/c16-13-11-8-4-5-9-12(11)14(17,15-13)10-6-2-1-3-7-10/h1-9,17H,(H,15,16)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6204 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -3.27473	SlogP: 1.9349	Reactive groups: 0

Topological Properties
Globularity: 0.205959	Sterimol/B1: 2.70529	Sterimol/B2: 3.97489	Sterimol/B3: 5.17461
Sterimol/B4: 5.39607	Sterimol/L: 11.9321

Surface and Volume Properties
Accessible surface: 423.826	Positive charged surface: 221.365	Negative charged surface: 202.461	Volume: 214.625
Hydrophobic surface: 316.886	Hydrophilic surface: 106.94

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.