MMsINC Database Search


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MMsINC code: MMs00296560

Type: Neutral
Formula: C₁₃H₉N₃O₅

SMILES:

O=C(Nc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C13H9N3O5/c17-13(14-9-4-2-1-3-5-9)11-7-6-10(15(18)19)8-12(11)16(20)21/h1-8H,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.91 kcal/mol

Physical Properties
Molecular Weight: 287.231 g/mol	logS: -4.93533	SlogP: 2.7553	Reactive groups: 0

Topological Properties
Globularity: 0.0700854	Sterimol/B1: 3.51941	Sterimol/B2: 3.69222	Sterimol/B3: 3.89378
Sterimol/B4: 5.14292	Sterimol/L: 15.6625

Surface and Volume Properties
Accessible surface: 474.722	Positive charged surface: 189.703	Negative charged surface: 285.019	Volume: 237.25
Hydrophobic surface: 293.696	Hydrophilic surface: 181.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.