MMsINC Database Search


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MMsINC code: MMs02124467

Type: Neutral
Formula: C₁₄H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)COc1cc(ccc1)C(=O)NN

InChI:

InChI=1/C14H13FN2O2/c15-12-6-4-10(5-7-12)9-19-13-3-1-2-11(8-13)14(18)17-16/h1-8H,9,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8691 kcal/mol

Physical Properties
Molecular Weight: 260.268 g/mol	logS: -3.73019	SlogP: 2.2746	Reactive groups: 0

Topological Properties
Globularity: 0.0494077	Sterimol/B1: 2.54358	Sterimol/B2: 3.56106	Sterimol/B3: 3.70724
Sterimol/B4: 6.17494	Sterimol/L: 16.8283

Surface and Volume Properties
Accessible surface: 490.128	Positive charged surface: 266.626	Negative charged surface: 223.501	Volume: 241.625
Hydrophobic surface: 354.348	Hydrophilic surface: 135.78

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.