MMsINC Database Search


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MMsINC code: MMs02714040

Type: Ionized
Formula: C₁₁H₉N₂O₅-

SMILES:

O=C1N(Cc2c1cc([N+](=O)[O-])cc2)CCC(=O)[O-]

InChI:

InChI=1/C11H10N2O5/c14-10(15)3-4-12-6-7-1-2-8(13(17)18)5-9(7)11(12)16/h1-2,5H,3-4,6H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0716 kcal/mol

Physical Properties
Molecular Weight: 249.202 g/mol	logS: -2.47586	SlogP: -0.043	Reactive groups: 0

Topological Properties
Globularity: 0.0455235	Sterimol/B1: 3.05952	Sterimol/B2: 3.14057	Sterimol/B3: 3.18692
Sterimol/B4: 5.2271	Sterimol/L: 14.8855

Surface and Volume Properties
Accessible surface: 429.692	Positive charged surface: 196.95	Negative charged surface: 232.742	Volume: 207.5
Hydrophobic surface: 203.109	Hydrophilic surface: 226.583

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:

MMs02714039
PUBCHEM-ZINC00618596