MMsINC Database Search


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MMsINC code: MMs00064942

Type: Neutral
Formula: C₉H₇N₃O₃

SMILES:

o1nc(nc1C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C9H7N3O3/c1-6-10-9(11-15-6)7-3-2-4-8(5-7)12(13)14/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3975 kcal/mol

Physical Properties
Molecular Weight: 205.173 g/mol	logS: -4.13443	SlogP: 1.95322	Reactive groups: 0

Topological Properties
Globularity: 0.00726923	Sterimol/B1: 2.10149	Sterimol/B2: 2.51193	Sterimol/B3: 4.37275
Sterimol/B4: 4.45037	Sterimol/L: 13.4677

Surface and Volume Properties
Accessible surface: 388.751	Positive charged surface: 168.658	Negative charged surface: 220.093	Volume: 172.625
Hydrophobic surface: 251.795	Hydrophilic surface: 136.956

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.