MMsINC Database Search


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MMsINC code: MMs03217529

Type: Neutral
Formula: C₁₅H₁₁FN₂

SMILES:

Fc1cc2c([nH]cc2\C=C\c2ccncc2)cc1

InChI:

InChI=1/C15H11FN2/c16-13-3-4-15-14(9-13)12(10-18-15)2-1-11-5-7-17-8-6-11/h1-10,18H/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9745 kcal/mol

Physical Properties
Molecular Weight: 238.265 g/mol	logS: -3.27235	SlogP: 3.8724	Reactive groups: 0

Topological Properties
Globularity: 4.8491e-07	Sterimol/B1: 2.09825	Sterimol/B2: 2.10328	Sterimol/B3: 3.78155
Sterimol/B4: 5.10218	Sterimol/L: 15.0278

Surface and Volume Properties
Accessible surface: 461.817	Positive charged surface: 252.948	Negative charged surface: 203.058	Volume: 232.75
Hydrophobic surface: 396.497	Hydrophilic surface: 65.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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.