MMsINC Database Search


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MMsINC code: MMs02093435

Type: Neutral
Formula: C₁₆H₁₄FN₃O

SMILES:

Fc1ccccc1C(=O)NC(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14FN3O/c1-10(15-19-13-8-4-5-9-14(13)20-15)18-16(21)11-6-2-3-7-12(11)17/h2-10H,1H3,(H,18,21)(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5088 kcal/mol

Physical Properties
Molecular Weight: 283.306 g/mol	logS: -4.17262	SlogP: 3.2885	Reactive groups: 0

Topological Properties
Globularity: 0.042683	Sterimol/B1: 2.1856	Sterimol/B2: 2.35546	Sterimol/B3: 4.24985
Sterimol/B4: 7.02643	Sterimol/L: 16.2108

Surface and Volume Properties
Accessible surface: 519.537	Positive charged surface: 290.587	Negative charged surface: 228.951	Volume: 264.375
Hydrophobic surface: 429.887	Hydrophilic surface: 89.65

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.