MMsINC Database Search


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MMsINC code: MMs00082450

Type: Neutral
Formula: C₁₆H₁₄FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14FN3O/c17-12-7-5-11(6-8-12)16(21)18-10-9-15-19-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8864 kcal/mol

Physical Properties
Molecular Weight: 283.306 g/mol	logS: -3.90688	SlogP: 2.67447	Reactive groups: 0

Topological Properties
Globularity: 0.0217253	Sterimol/B1: 2.39972	Sterimol/B2: 3.39334	Sterimol/B3: 3.5761
Sterimol/B4: 3.81941	Sterimol/L: 18.5108

Surface and Volume Properties
Accessible surface: 537.418	Positive charged surface: 304.731	Negative charged surface: 232.687	Volume: 263.75
Hydrophobic surface: 448.592	Hydrophilic surface: 88.826

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.