MMsINC Database Search


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MMsINC code: MMs01458236

Type: Neutral
Formula: C₁₄H₁₀FN₃O

SMILES:

Fc1ccc(cc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H10FN3O/c15-10-7-5-9(6-8-10)13(19)18-14-16-11-3-1-2-4-12(11)17-14/h1-8H,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5 kcal/mol

Physical Properties
Molecular Weight: 255.252 g/mol	logS: -4.67129	SlogP: 2.9543	Reactive groups: 0

Topological Properties
Globularity: 2.47445e-07	Sterimol/B1: 2.10002	Sterimol/B2: 2.10007	Sterimol/B3: 3.11546
Sterimol/B4: 4.76551	Sterimol/L: 16.2405

Surface and Volume Properties
Accessible surface: 468.375	Positive charged surface: 234.954	Negative charged surface: 233.421	Volume: 229.875
Hydrophobic surface: 370.319	Hydrophilic surface: 98.056

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.