MMsINC Database Search


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MMsINC code: MMs02613586

Type: Neutral
Formula: C₁₆H₁₃FN₄

SMILES:

Fc1ccc(cc1)-c1cnc(nc1)NCc1ccncc1

InChI:

InChI=1/C16H13FN4/c17-15-3-1-13(2-4-15)14-10-20-16(21-11-14)19-9-12-5-7-18-8-6-12/h1-8,10-11H,9H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9314 kcal/mol

Physical Properties
Molecular Weight: 280.306 g/mol	logS: -3.91706	SlogP: 3.5562	Reactive groups: 0

Topological Properties
Globularity: 0.0361441	Sterimol/B1: 2.5573	Sterimol/B2: 3.62147	Sterimol/B3: 3.62466
Sterimol/B4: 5.00996	Sterimol/L: 17.9294

Surface and Volume Properties
Accessible surface: 518.706	Positive charged surface: 337.6	Negative charged surface: 170.035	Volume: 264.375
Hydrophobic surface: 449.584	Hydrophilic surface: 69.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.