MMsINC Database Search


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MMsINC code: MMs00107847

Type: Neutral
Formula: C₁₅H₁₃FN₂O₃

SMILES:

Fc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C15H13FN2O3/c1-9-3-4-10(2)13(7-9)17-15(19)12-6-5-11(16)8-14(12)18(20)21/h3-8H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4194 kcal/mol

Physical Properties
Molecular Weight: 288.278 g/mol	logS: -5.07447	SlogP: 3.60304	Reactive groups: 0

Topological Properties
Globularity: 0.0294654	Sterimol/B1: 2.56169	Sterimol/B2: 2.75412	Sterimol/B3: 3.24638
Sterimol/B4: 7.54832	Sterimol/L: 14.5383

Surface and Volume Properties
Accessible surface: 489.263	Positive charged surface: 234.478	Negative charged surface: 254.785	Volume: 254.625
Hydrophobic surface: 398.166	Hydrophilic surface: 91.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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.