MMsINC Database Search


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MMsINC code: MMs01191146

Type: Neutral
Formula: C₁₆H₁₄FN₃O

SMILES:

Fc1cc(ccc1)Cn1c2c(cc1C(=O)N)cc(N)cc2

InChI:

InChI=1/C16H14FN3O/c17-12-3-1-2-10(6-12)9-20-14-5-4-13(18)7-11(14)8-15(20)16(19)21/h1-8H,9,18H2,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2686 kcal/mol

Physical Properties
Molecular Weight: 283.306 g/mol	logS: -3.75759	SlogP: 2.7762	Reactive groups: 0

Topological Properties
Globularity: 0.104338	Sterimol/B1: 2.35382	Sterimol/B2: 4.57906	Sterimol/B3: 4.58948
Sterimol/B4: 6.71158	Sterimol/L: 13.3728

Surface and Volume Properties
Accessible surface: 474.54	Positive charged surface: 257.352	Negative charged surface: 211.768	Volume: 259
Hydrophobic surface: 320.584	Hydrophilic surface: 153.956

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.