MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01190910

Type: Neutral
Formula: C₂₀H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cccc(C)c1-c1oc2cccnc2n1

InChI:

InChI=1/C20H14FN3O2/c1-12-4-2-5-15(23-19(25)13-7-9-14(21)10-8-13)17(12)20-24-18-16(26-20)6-3-11-22-18/h2-11H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.596 kcal/mol

Physical Properties
Molecular Weight: 347.349 g/mol	logS: -7.89092	SlogP: 4.58962	Reactive groups: 0

Topological Properties
Globularity: 0.0406351	Sterimol/B1: 2.88869	Sterimol/B2: 3.03849	Sterimol/B3: 5.22925
Sterimol/B4: 8.48332	Sterimol/L: 14.2243

Surface and Volume Properties
Accessible surface: 572.504	Positive charged surface: 318.753	Negative charged surface: 253.751	Volume: 315.625
Hydrophobic surface: 494.001	Hydrophilic surface: 78.503

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.