MMsINC Database Search


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MMsINC code: MMs02096399

Type: Neutral
Formula: C₁₉H₁₄FN₃O

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1C1=CC=CNC1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5677 kcal/mol

Physical Properties
Molecular Weight: 319.339 g/mol	logS: -4.67624	SlogP: 3.517	Reactive groups: 0

Topological Properties
Globularity: 0.17465	Sterimol/B1: 2.80054	Sterimol/B2: 3.3613	Sterimol/B3: 4.42779
Sterimol/B4: 9.04728	Sterimol/L: 13.7709

Surface and Volume Properties
Accessible surface: 523.28	Positive charged surface: 272.736	Negative charged surface: 250.544	Volume: 295.875
Hydrophobic surface: 430.458	Hydrophilic surface: 92.822

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.