MMsINC Database Search


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MMsINC code: MMs00494227

Type: Tautomer
Formula: C₁₀H₁₁FN₂

SMILES:

Fc1cc2c([nH]cc2CCN)cc1

InChI:

InChI=1/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4719 kcal/mol

Physical Properties
Molecular Weight: 178.21 g/mol	logS: -1.69615	SlogP: 1.80817	Reactive groups: 0

Topological Properties
Globularity: 0.0592275	Sterimol/B1: 2.54132	Sterimol/B2: 3.0696	Sterimol/B3: 3.75404
Sterimol/B4: 5.11266	Sterimol/L: 11.7448

Surface and Volume Properties
Accessible surface: 375.965	Positive charged surface: 236.612	Negative charged surface: 134.631	Volume: 173
Hydrophobic surface: 261.646	Hydrophilic surface: 114.319

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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Parent related molecule:

MMs00494226
CHEMBLOCK-ZINC00077278