MMsINC Database Search


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MMsINC code: MMs02213462

Type: Neutral
Formula: C₁₃H₈N₂O₃

SMILES:

O=C1Nc2c(cc([N+](=O)[O-])cc2)-c2c1cccc2

InChI:

InChI=1/C13H8N2O3/c16-13-10-4-2-1-3-9(10)11-7-8(15(17)18)5-6-12(11)14-13/h1-7H,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.266 kcal/mol

Physical Properties
Molecular Weight: 240.218 g/mol	logS: -4.92598	SlogP: 2.8275	Reactive groups: 0

Topological Properties
Globularity: 8.25773e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09881	Sterimol/B3: 2.7178
Sterimol/B4: 6.69945	Sterimol/L: 13.023

Surface and Volume Properties
Accessible surface: 412.559	Positive charged surface: 171.385	Negative charged surface: 230.103	Volume: 207.75
Hydrophobic surface: 262.881	Hydrophilic surface: 149.678

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.