MMsINC Database Search


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MMsINC code: MMs02195261

Type: Neutral
Formula: C₁₁H₉FN₂

SMILES:

Fc1cc(ccc1)-c1nc(ncc1)C

InChI:

InChI=1/C11H9FN2/c1-8-13-6-5-11(14-8)9-3-2-4-10(12)7-9/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3901 kcal/mol

Physical Properties
Molecular Weight: 188.205 g/mol	logS: -2.97019	SlogP: 2.59112	Reactive groups: 0

Topological Properties
Globularity: 0.00867426	Sterimol/B1: 2.09986	Sterimol/B2: 2.51221	Sterimol/B3: 2.81263
Sterimol/B4: 5.86654	Sterimol/L: 12.2817

Surface and Volume Properties
Accessible surface: 383.217	Positive charged surface: 216.468	Negative charged surface: 161.439	Volume: 181.125
Hydrophobic surface: 349.13	Hydrophilic surface: 34.087

Pharmacophoric Properties
Hydrogen bond donors: 0	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.