MMsINC Database Search


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MMsINC code: MMs02123655

Type: Neutral
Formula: C₂₀H₁₃FN₂O

SMILES:

Fc1ccc(Oc2nc(nc3c2cccc3)-c2ccccc2)cc1

InChI:

InChI=1/C20H13FN2O/c21-15-10-12-16(13-11-15)24-20-17-8-4-5-9-18(17)22-19(23-20)14-6-2-1-3-7-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.178 kcal/mol

Physical Properties
Molecular Weight: 316.335 g/mol	logS: -7.20903	SlogP: 5.2282	Reactive groups: 0

Topological Properties
Globularity: 0.00733499	Sterimol/B1: 2.3153	Sterimol/B2: 2.6577	Sterimol/B3: 2.95759
Sterimol/B4: 10.8445	Sterimol/L: 13.6324

Surface and Volume Properties
Accessible surface: 539.2	Positive charged surface: 262.208	Negative charged surface: 266.395	Volume: 296
Hydrophobic surface: 505.362	Hydrophilic surface: 33.838

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: 1

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Ions/Tautomers related molecules: no related molecules available.