MMsINC Database Search


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MMsINC code: MMs03866440

Type: Neutral
Formula: C₁₄H₉FN₂O

SMILES:

Fc1cc2c([nH]c(-c3ccncc3)c2C=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7805 kcal/mol

Physical Properties
Molecular Weight: 240.237 g/mol	logS: -3.11291	SlogP: 3.1815	Reactive groups: 1

Topological Properties
Globularity: 0.0365161	Sterimol/B1: 2.59468	Sterimol/B2: 2.90809	Sterimol/B3: 3.18845
Sterimol/B4: 5.82671	Sterimol/L: 13.3525

Surface and Volume Properties
Accessible surface: 429.105	Positive charged surface: 247.007	Negative charged surface: 176.287	Volume: 219.25
Hydrophobic surface: 336.551	Hydrophilic surface: 92.554

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.