MMsINC Database Search


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MMsINC code: MMs02629251

Type: Neutral
Formula: C₁₅H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)N\N=C\c1cccc(C)c1O

InChI:

InChI=1/C15H13FN2O2/c1-10-3-2-4-12(14(10)19)9-17-18-15(20)11-5-7-13(16)8-6-11/h2-9,19H,1H3,(H,18,20)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0885 kcal/mol

Physical Properties
Molecular Weight: 272.279 g/mol	logS: -3.63165	SlogP: 2.60362	Reactive groups: 0

Topological Properties
Globularity: 0.00382252	Sterimol/B1: 2.07179	Sterimol/B2: 2.12954	Sterimol/B3: 2.50573
Sterimol/B4: 6.518	Sterimol/L: 16.8213

Surface and Volume Properties
Accessible surface: 505.681	Positive charged surface: 282.409	Negative charged surface: 223.272	Volume: 252.875
Hydrophobic surface: 410.67	Hydrophilic surface: 95.011

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.