MMsINC Database Search


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MMsINC code: MMs02128628

Type: Neutral
Formula: C₁₃H₁₀FNO

SMILES:

Fc1ccc(\N=C\c2ccccc2O)cc1

InChI:

InChI=1/C13H10FNO/c14-11-5-7-12(8-6-11)15-9-10-3-1-2-4-13(10)16/h1-9,16H/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8576 kcal/mol

Physical Properties
Molecular Weight: 215.227 g/mol	logS: -3.24265	SlogP: 3.2819	Reactive groups: 0

Topological Properties
Globularity: 0.034214	Sterimol/B1: 2.313	Sterimol/B2: 2.67702	Sterimol/B3: 3.13381
Sterimol/B4: 4.88421	Sterimol/L: 14.4833

Surface and Volume Properties
Accessible surface: 429.709	Positive charged surface: 236.33	Negative charged surface: 193.379	Volume: 206.125
Hydrophobic surface: 377.922	Hydrophilic surface: 51.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.