MMsINC Database Search


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MMsINC code: MMs01789928

Type: Neutral
Formula: C₁₉H₁₄FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1ncc2[nH]c3c(c2c1)cccc3

InChI:

InChI=1/C19H14FN3O/c20-13-7-5-12(6-8-13)10-22-19(24)17-9-15-14-3-1-2-4-16(14)23-18(15)11-21-17/h1-9,11,23H,10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9929 kcal/mol

Physical Properties
Molecular Weight: 319.339 g/mol	logS: -4.62525	SlogP: 4.0516	Reactive groups: 0

Topological Properties
Globularity: 0.0299709	Sterimol/B1: 2.84545	Sterimol/B2: 3.61902	Sterimol/B3: 3.62021
Sterimol/B4: 5.67062	Sterimol/L: 18.8921

Surface and Volume Properties
Accessible surface: 569.717	Positive charged surface: 313.744	Negative charged surface: 245.116	Volume: 298.75
Hydrophobic surface: 482.054	Hydrophilic surface: 87.663

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.