MMsINC Database Search


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MMsINC code: MMs02759761

Type: Ionized
Formula: C₁₀H₅N₂O₄-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1519 kcal/mol

Physical Properties
Molecular Weight: 217.16 g/mol	logS: -2.9935	SlogP: 0.5065	Reactive groups: 0

Topological Properties
Globularity: 0.0404595	Sterimol/B1: 2.91406	Sterimol/B2: 3.24895	Sterimol/B3: 3.38795
Sterimol/B4: 5.88665	Sterimol/L: 10.0529

Surface and Volume Properties
Accessible surface: 364.454	Positive charged surface: 147.772	Negative charged surface: 211.648	Volume: 176.125
Hydrophobic surface: 203.29	Hydrophilic surface: 161.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02759760
PUBCHEM-ZINC01027309