MMsINC Database Search


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MMsINC code: MMs00129528

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)CN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)C

InChI:

InChI=1/C18H16FN3O2/c1-12(23)22(10-13-6-8-14(19)9-7-13)11-17-20-16-5-3-2-4-15(16)18(24)21-17/h2-9H,10-11H2,1H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0455 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.32827	SlogP: 2.9142	Reactive groups: 0

Topological Properties
Globularity: 0.120415	Sterimol/B1: 2.12593	Sterimol/B2: 2.95768	Sterimol/B3: 5.95872
Sterimol/B4: 6.03323	Sterimol/L: 16.7179

Surface and Volume Properties
Accessible surface: 552.652	Positive charged surface: 303.639	Negative charged surface: 249.013	Volume: 302.125
Hydrophobic surface: 442.895	Hydrophilic surface: 109.757

Pharmacophoric Properties
Hydrogen bond donors: 1	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.