MMsINC Database Search


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MMsINC code: MMs00732381

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nc(on1)-c1ccccc1C(=O)NCC

InChI:

InChI=1/C17H14FN3O2/c1-2-19-16(22)13-5-3-4-6-14(13)17-20-15(21-23-17)11-7-9-12(18)10-8-11/h3-10H,2H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4662 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -6.80589	SlogP: 3.2924	Reactive groups: 0

Topological Properties
Globularity: 0.018038	Sterimol/B1: 2.5238	Sterimol/B2: 2.53766	Sterimol/B3: 3.93201
Sterimol/B4: 9.28408	Sterimol/L: 16.3419

Surface and Volume Properties
Accessible surface: 552.15	Positive charged surface: 312.742	Negative charged surface: 239.408	Volume: 284.25
Hydrophobic surface: 451.627	Hydrophilic surface: 100.523

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.