MMsINC Database Search


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MMsINC code: MMs02247240

Type: Neutral
Formula: C₆H₅N₃O₃

SMILES:

OC(=O)c1ccc(nc1)N=NO

InChI:

InChI=1/C6H5N3O3/c10-6(11)4-1-2-5(7-3-4)8-9-12/h1-3H,(H,10,11)(H,7,8,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.241 kcal/mol

Physical Properties
Molecular Weight: 167.124 g/mol	logS: -0.19679	SlogP: 1.2527	Reactive groups: 0

Topological Properties
Globularity: 1.19755e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09852	Sterimol/B3: 2.59984
Sterimol/B4: 4.87699	Sterimol/L: 12.2305

Surface and Volume Properties
Accessible surface: 333.16	Positive charged surface: 178.545	Negative charged surface: 154.615	Volume: 135.875
Hydrophobic surface: 151.843	Hydrophilic surface: 181.317

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02247241
NCID-ZINC01592870