MMsINC Database Search


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MMsINC code: MMs01529038

Type: Ionized
Formula: C₉H₉N₂O₄-

SMILES:

O=C([O-])c1cc([N+](=O)[O-])c(N(C)C)cc1

InChI:

InChI=1/C9H10N2O4/c1-10(2)7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7622 kcal/mol

Physical Properties
Molecular Weight: 209.181 g/mol	logS: -2.33237	SlogP: 0.0243	Reactive groups: 0

Topological Properties
Globularity: 0.0770901	Sterimol/B1: 2.42195	Sterimol/B2: 2.8291	Sterimol/B3: 3.66437
Sterimol/B4: 6.27574	Sterimol/L: 11.3914

Surface and Volume Properties
Accessible surface: 382.528	Positive charged surface: 199.404	Negative charged surface: 183.124	Volume: 181.75
Hydrophobic surface: 223.684	Hydrophilic surface: 158.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01529037
ENAMINE-ZINC03887890