MMsINC Database Search


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MMsINC code: MMs02670445

Type: Neutral
Formula: C₁₃H₁₀F₂N₂O

SMILES:

Fc1cc(F)ccc1NC(=O)c1ccccc1N

InChI:

InChI=1/C13H10F2N2O/c14-8-5-6-12(10(15)7-8)17-13(18)9-3-1-2-4-11(9)16/h1-7H,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.879 kcal/mol

Physical Properties
Molecular Weight: 248.232 g/mol	logS: -3.66571	SlogP: 2.7993	Reactive groups: 0

Topological Properties
Globularity: 0.0171851	Sterimol/B1: 2.2731	Sterimol/B2: 2.49979	Sterimol/B3: 2.85069
Sterimol/B4: 5.9015	Sterimol/L: 14.4481

Surface and Volume Properties
Accessible surface: 439.114	Positive charged surface: 226.847	Negative charged surface: 212.267	Volume: 213.25
Hydrophobic surface: 362.189	Hydrophilic surface: 76.925

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.