MMsINC Database Search


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MMsINC code: MMs02096410

Type: Neutral
Formula: C₁₉H₁₄FN₃O

SMILES:

Fc1cc(ccc1)Cn1c2c(nc1C1=CC=CNC1=O)cccc2

InChI:

InChI=1/C19H14FN3O/c20-14-6-3-5-13(11-14)12-23-17-9-2-1-8-16(17)22-18(23)15-7-4-10-21-19(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)=77.0963 kcal/mol

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

Topological Properties
Globularity: 0.174161	Sterimol/B1: 2.81518	Sterimol/B2: 3.35067	Sterimol/B3: 4.42589
Sterimol/B4: 8.76974	Sterimol/L: 13.7684

Surface and Volume Properties
Accessible surface: 522.554	Positive charged surface: 271.488	Negative charged surface: 251.066	Volume: 296.125
Hydrophobic surface: 430.79	Hydrophilic surface: 91.764

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.