MMsINC Database Search


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MMsINC code: MMs00101187

Type: Neutral
Formula: C₁₉H₁₄FN₃O

SMILES:

Fc1ccccc1NC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C19H14FN3O/c1-11-18-13(12-6-2-4-8-15(12)22-18)10-17(21-11)19(24)23-16-9-5-3-7-14(16)20/h2-10,22H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2203 kcal/mol

Physical Properties
Molecular Weight: 319.339 g/mol	logS: -4.9946	SlogP: 4.41592	Reactive groups: 0

Topological Properties
Globularity: 0.0115128	Sterimol/B1: 1.969	Sterimol/B2: 2.41117	Sterimol/B3: 3.00643
Sterimol/B4: 8.36597	Sterimol/L: 17.7978

Surface and Volume Properties
Accessible surface: 560.84	Positive charged surface: 296.594	Negative charged surface: 251.775	Volume: 296.5
Hydrophobic surface: 494.161	Hydrophilic surface: 66.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.