MMsINC Database Search


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MMsINC code: MMs01900187

Type: Neutral
Formula: C₁₁H₇N₃O₃

SMILES:

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

InChI:

InChI=1/C11H7N3O3/c12-13-5-7(15)6-14-10(16)8-3-1-2-4-9(8)11(14)17/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0815 kcal/mol

Physical Properties
Molecular Weight: 229.195 g/mol	logS: -2.5201	SlogP: 0.1523	Reactive groups: 0

Topological Properties
Globularity: 0.0760913	Sterimol/B1: 3.30637	Sterimol/B2: 3.46157	Sterimol/B3: 3.74737
Sterimol/B4: 4.68912	Sterimol/L: 13.7164

Surface and Volume Properties
Accessible surface: 419.012	Positive charged surface: 177.652	Negative charged surface: 241.361	Volume: 195.125
Hydrophobic surface: 239.428	Hydrophilic surface: 179.584

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.