MMsINC Database Search


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MMsINC code: MMs00537176

Type: Neutral
Formula: C₁₃H₉N₃O₆

SMILES:

Oc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H9N3O6/c17-12-6-5-8(15(19)20)7-10(12)14-13(18)9-3-1-2-4-11(9)16(21)22/h1-7,17H,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.586 kcal/mol

Physical Properties
Molecular Weight: 303.23 g/mol	logS: -4.57338	SlogP: 2.4609	Reactive groups: 0

Topological Properties
Globularity: 0.116118	Sterimol/B1: 2.27177	Sterimol/B2: 3.84565	Sterimol/B3: 5.31766
Sterimol/B4: 5.69744	Sterimol/L: 14.6268

Surface and Volume Properties
Accessible surface: 485.584	Positive charged surface: 202.185	Negative charged surface: 283.399	Volume: 242.625
Hydrophobic surface: 263.602	Hydrophilic surface: 221.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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.