MMsINC Database Search


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MMsINC code: MMs00140002

Type: Neutral
Formula: C₁₅H₁₃FN₂

SMILES:

Fc1ccc(NCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C15H13FN2/c16-12-5-7-13(8-6-12)17-9-11-10-18-15-4-2-1-3-14(11)15/h1-8,10,17-18H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1693 kcal/mol

Physical Properties
Molecular Weight: 240.281 g/mol	logS: -3.53412	SlogP: 4.1855	Reactive groups: 0

Topological Properties
Globularity: 0.0810687	Sterimol/B1: 2.5247	Sterimol/B2: 2.91889	Sterimol/B3: 4.23833
Sterimol/B4: 6.66533	Sterimol/L: 14.8587

Surface and Volume Properties
Accessible surface: 469.102	Positive charged surface: 251.604	Negative charged surface: 213.316	Volume: 236
Hydrophobic surface: 403.056	Hydrophilic surface: 66.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.