MMsINC Database Search


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MMsINC code: MMs01228140

Type: Neutral
Formula: C₁₅H₁₁FN₂O₃

SMILES:

Fc1ccc(NC(=O)\C=C\c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C15H11FN2O3/c16-12-5-7-13(8-6-12)17-15(19)9-4-11-2-1-3-14(10-11)18(20)21/h1-10H,(H,17,19)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1759 kcal/mol

Physical Properties
Molecular Weight: 286.262 g/mol	logS: -4.9459	SlogP: 3.3858	Reactive groups: 0

Topological Properties
Globularity: 0.00885287	Sterimol/B1: 2.37599	Sterimol/B2: 2.53031	Sterimol/B3: 2.90078
Sterimol/B4: 6.18402	Sterimol/L: 17.9597

Surface and Volume Properties
Accessible surface: 506.06	Positive charged surface: 216.022	Negative charged surface: 290.038	Volume: 252.5
Hydrophobic surface: 378.232	Hydrophilic surface: 127.828

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.