MMsINC Database Search


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MMsINC code: MMs01084394

Type: Neutral
Formula: C₁₃H₉N₃O₆

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1ccccc1

InChI:

InChI=1/C13H9N3O6/c17-12-10(13(18)14-8-4-2-1-3-5-8)6-9(15(19)20)7-11(12)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)=109.952 kcal/mol

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

Topological Properties
Globularity: 0.0152664	Sterimol/B1: 2.54806	Sterimol/B2: 2.71956	Sterimol/B3: 4.72414
Sterimol/B4: 5.74993	Sterimol/L: 15.232

Surface and Volume Properties
Accessible surface: 487.637	Positive charged surface: 196.614	Negative charged surface: 291.023	Volume: 242.375
Hydrophobic surface: 262	Hydrophilic surface: 225.637

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.