MMsINC Database Search


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MMsINC code: MMs03792158

Type: Neutral
Formula: C₁₄H₉FN₂O

SMILES:

Fc1cc2c([nH]c(-c3ncccc3)c2C=O)cc1

InChI:

InChI=1/C14H9FN2O/c15-9-4-5-12-10(7-9)11(8-18)14(17-12)13-3-1-2-6-16-13/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5536 kcal/mol

Physical Properties
Molecular Weight: 240.237 g/mol	logS: -3.08171	SlogP: 3.1815	Reactive groups: 1

Topological Properties
Globularity: 0.00926412	Sterimol/B1: 2.11122	Sterimol/B2: 2.85464	Sterimol/B3: 2.91611
Sterimol/B4: 5.87654	Sterimol/L: 14.059

Surface and Volume Properties
Accessible surface: 430.705	Positive charged surface: 236.83	Negative charged surface: 188.005	Volume: 218.5
Hydrophobic surface: 351.933	Hydrophilic surface: 78.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.