MMsINC Database Search


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MMsINC code: MMs00059176

Type: Neutral
Formula: C₉H₇FN₂

SMILES:

Fc1cc(ccc1)-c1n[nH]cc1

InChI:

InChI=1/C9H7FN2/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5075 kcal/mol

Physical Properties
Molecular Weight: 162.167 g/mol	logS: -2.51108	SlogP: 2.2158	Reactive groups: 0

Topological Properties
Globularity: 4.08235e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0987	Sterimol/B3: 2.50489
Sterimol/B4: 5.08956	Sterimol/L: 11.3424

Surface and Volume Properties
Accessible surface: 338.559	Positive charged surface: 167.174	Negative charged surface: 171.385	Volume: 153.375
Hydrophobic surface: 247.206	Hydrophilic surface: 91.353

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