MMsINC Database Search


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MMsINC code: MMs02213203

Type: Neutral
Formula: C₁₃H₈N₂O₃

SMILES:

O=C1Nc2c(-c3c1cccc3)cccc2[N+](=O)[O-]

InChI:

InChI=1/C13H8N2O3/c16-13-10-5-2-1-4-8(10)9-6-3-7-11(15(17)18)12(9)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)=71.7798 kcal/mol

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

Topological Properties
Globularity: 0.00429778	Sterimol/B1: 2.44071	Sterimol/B2: 2.45693	Sterimol/B3: 3.55262
Sterimol/B4: 6.06169	Sterimol/L: 12.7656

Surface and Volume Properties
Accessible surface: 403.078	Positive charged surface: 166.039	Negative charged surface: 226.225	Volume: 207.5
Hydrophobic surface: 270.17	Hydrophilic surface: 132.908

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.