MMsINC Database Search


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MMsINC code: MMs00975467

Type: Neutral
Formula: C₂₂H₁₄FN₃

SMILES:

Fc1cc2c3n(nc(c3cnc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H14FN3/c23-16-11-12-20-18(13-16)22-19(14-24-20)21(15-7-3-1-4-8-15)25-26(22)17-9-5-2-6-10-17/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.401 kcal/mol

Physical Properties
Molecular Weight: 339.373 g/mol	logS: -6.66417	SlogP: 5.3798	Reactive groups: 0

Topological Properties
Globularity: 0.0434704	Sterimol/B1: 3.03298	Sterimol/B2: 3.21703	Sterimol/B3: 5.39673
Sterimol/B4: 6.82788	Sterimol/L: 15.0743

Surface and Volume Properties
Accessible surface: 562.329	Positive charged surface: 289.145	Negative charged surface: 264.039	Volume: 319.75
Hydrophobic surface: 526.71	Hydrophilic surface: 35.619

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.