MMsINC Database Search


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MMsINC code: MMs01558990

Type: Neutral
Formula: C₁₄H₁₀FN₃O

SMILES:

Fc1ccccc1C(=O)Nc1cc2[nH]ncc2cc1

InChI:

InChI=1/C14H10FN3O/c15-12-4-2-1-3-11(12)14(19)17-10-6-5-9-8-16-18-13(9)7-10/h1-8H,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0952 kcal/mol

Physical Properties
Molecular Weight: 255.252 g/mol	logS: -3.93257	SlogP: 2.9543	Reactive groups: 0

Topological Properties
Globularity: 0.0169427	Sterimol/B1: 2.097	Sterimol/B2: 2.99119	Sterimol/B3: 3.04608
Sterimol/B4: 5.12968	Sterimol/L: 15.4127

Surface and Volume Properties
Accessible surface: 454.908	Positive charged surface: 252.026	Negative charged surface: 196.978	Volume: 226.75
Hydrophobic surface: 360.927	Hydrophilic surface: 93.981

Pharmacophoric Properties
Hydrogen bond donors: 3	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.