MMsINC Database Search


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MMsINC code: MMs00779286

Type: Tautomer
Formula: C₁₅H₁₃N₃O₃

SMILES:

O=C(\C=C/Nc1ccc([N+](=O)[O-])cc1C)c1ccncc1

InChI:

InChI=1/C15H13N3O3/c1-11-10-13(18(20)21)2-3-14(11)17-9-6-15(19)12-4-7-16-8-5-12/h2-10,17H,1H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.023 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -3.24572	SlogP: 3.10672	Reactive groups: 1

Topological Properties
Globularity: 0.00578524	Sterimol/B1: 2.2637	Sterimol/B2: 2.542	Sterimol/B3: 2.64783
Sterimol/B4: 6.19031	Sterimol/L: 16.8947

Surface and Volume Properties
Accessible surface: 501.367	Positive charged surface: 262.826	Negative charged surface: 238.54	Volume: 260.25
Hydrophobic surface: 379.658	Hydrophilic surface: 121.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00779285
CHEMBRIDGE-ZINC04706910