MMsINC Database Search


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MMsINC code: MMs02274068

Type: Neutral
Formula: C₁₀H₆N₂O₄

SMILES:

OC(=O)c1c2c(ncc1[N+](=O)[O-])cccc2

InChI:

InChI=1/C10H6N2O4/c13-10(14)9-6-3-1-2-4-7(6)11-5-8(9)12(15)16/h1-5H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8515 kcal/mol

Physical Properties
Molecular Weight: 218.168 g/mol	logS: -2.73305	SlogP: 1.8412	Reactive groups: 0

Topological Properties
Globularity: 0.0266133	Sterimol/B1: 2.77751	Sterimol/B2: 2.95722	Sterimol/B3: 3.28406
Sterimol/B4: 5.66159	Sterimol/L: 11.4094

Surface and Volume Properties
Accessible surface: 374.107	Positive charged surface: 170.259	Negative charged surface: 198.313	Volume: 176.125
Hydrophobic surface: 203.075	Hydrophilic surface: 171.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02274069
NCID-ZINC01628227