MMsINC Database Search


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MMsINC code: MMs00083896

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(C)c1ccc(cc1)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C15H12N2O2/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0051 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -4.00973	SlogP: 2.5169	Reactive groups: 0

Topological Properties
Globularity: 0.00340462	Sterimol/B1: 2.37446	Sterimol/B2: 2.37467	Sterimol/B3: 4.35122
Sterimol/B4: 4.66844	Sterimol/L: 16.3574

Surface and Volume Properties
Accessible surface: 474.877	Positive charged surface: 288.277	Negative charged surface: 186.6	Volume: 238.125
Hydrophobic surface: 390.723	Hydrophilic surface: 84.154

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.