MMsINC Database Search


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MMsINC code: MMs00834584

Type: Neutral
Formula: C₉H₇FN₂O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N

InChI:

InChI=1/C9H7FN2O/c10-6-1-2-7-5(3-6)4-8(12-7)9(11)13/h1-4,12H,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.18619 kcal/mol

Physical Properties
Molecular Weight: 178.166 g/mol	logS: -2.3748	SlogP: 1.4059	Reactive groups: 0

Topological Properties
Globularity: 1.48405e-07	Sterimol/B1: 2.09703	Sterimol/B2: 2.09801	Sterimol/B3: 3.09531
Sterimol/B4: 4.83042	Sterimol/L: 11.8632

Surface and Volume Properties
Accessible surface: 345.838	Positive charged surface: 171.922	Negative charged surface: 168.105	Volume: 155.875
Hydrophobic surface: 216.339	Hydrophilic surface: 129.499

Pharmacophoric Properties
Hydrogen bond donors: 2	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.