MMsINC Database Search


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MMsINC code: MMs01900980

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

O=C1N(CCCC(=O)C=[N+]=[N-])C(=O)c2c1cccc2

InChI:

InChI=1/C13H11N3O3/c14-15-8-9(17)4-3-7-16-12(18)10-5-1-2-6-11(10)13(16)19/h1-2,5-6,8H,3-4,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3175 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -2.60379	SlogP: 0.9325	Reactive groups: 0

Topological Properties
Globularity: 0.068485	Sterimol/B1: 3.30543	Sterimol/B2: 3.52026	Sterimol/B3: 4.05254
Sterimol/B4: 4.69006	Sterimol/L: 16.2204

Surface and Volume Properties
Accessible surface: 479.735	Positive charged surface: 229.8	Negative charged surface: 249.935	Volume: 231.5
Hydrophobic surface: 301.021	Hydrophilic surface: 178.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.