MMsINC Database Search


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MMsINC code: MMs00594052

Type: Neutral
Formula: C₁₄H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)NCC(=O)n1nc(cc1C)C

InChI:

InChI=1/C14H14FN3O2/c1-9-7-10(2)18(17-9)13(19)8-16-14(20)11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9624 kcal/mol

Physical Properties
Molecular Weight: 275.283 g/mol	logS: -2.96447	SlogP: 1.70924	Reactive groups: 0

Topological Properties
Globularity: 0.00797963	Sterimol/B1: 2.36075	Sterimol/B2: 2.51217	Sterimol/B3: 2.51491
Sterimol/B4: 6.58615	Sterimol/L: 16.7685

Surface and Volume Properties
Accessible surface: 514.913	Positive charged surface: 287.252	Negative charged surface: 227.661	Volume: 254.375
Hydrophobic surface: 424.95	Hydrophilic surface: 89.963

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.