MMsINC Database Search


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MMsINC code: MMs02274413

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

Oc1c2nc(ccc2ccc1)C(=O)c1ccccc1

InChI:

InChI=1/C16H11NO2/c18-14-8-4-7-11-9-10-13(17-15(11)14)16(19)12-5-2-1-3-6-12/h1-10,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.706 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -3.8372	SlogP: 3.1714	Reactive groups: 0

Topological Properties
Globularity: 0.00643995	Sterimol/B1: 2.25191	Sterimol/B2: 2.49962	Sterimol/B3: 3.0849
Sterimol/B4: 6.29387	Sterimol/L: 14.1479

Surface and Volume Properties
Accessible surface: 448.571	Positive charged surface: 235.838	Negative charged surface: 208.278	Volume: 238.125
Hydrophobic surface: 360.54	Hydrophilic surface: 88.031

Pharmacophoric Properties
Hydrogen bond donors: 1	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.