MMsINC Database Search


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MMsINC code: MMs00603145

Type: Neutral
Formula: C₁₆H₁₃FN₂

SMILES:

Fc1cc(\N=C\c2c3c([nH]c2)cccc3)ccc1C

InChI:

InChI=1/C16H13FN2/c1-11-6-7-13(8-15(11)17)18-9-12-10-19-16-5-3-2-4-14(12)16/h2-10,19H,1H3/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2421 kcal/mol

Physical Properties
Molecular Weight: 252.292 g/mol	logS: -4.05497	SlogP: 4.36602	Reactive groups: 0

Topological Properties
Globularity: 0.0240795	Sterimol/B1: 2.7953	Sterimol/B2: 2.8124	Sterimol/B3: 4.40621
Sterimol/B4: 5.0047	Sterimol/L: 15.4898

Surface and Volume Properties
Accessible surface: 495.088	Positive charged surface: 264.458	Negative charged surface: 224.033	Volume: 247.25
Hydrophobic surface: 430.003	Hydrophilic surface: 65.085

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.