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MMsINC code: MMs02858103

Type: Ionized
Formula: C₁₇H₁₃N₂O₅-

SMILES:

O=C(N\C(=C(\C)/c1ccc([N+](=O)[O-])cc1)\C(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H14N2O5/c1-11(12-7-9-14(10-8-12)19(23)24)15(17(21)22)18-16(20)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,20)(H,21,22)/p-1/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.184 kcal/mol

Physical Properties
Molecular Weight: 325.3 g/mol	logS: -4.93375	SlogP: 1.5057	Reactive groups: 0

Topological Properties
Globularity: 0.0596972	Sterimol/B1: 2.31077	Sterimol/B2: 2.62155	Sterimol/B3: 4.80155
Sterimol/B4: 6.28212	Sterimol/L: 17.8407

Surface and Volume Properties
Accessible surface: 552.971	Positive charged surface: 242.671	Negative charged surface: 310.3	Volume: 292.625
Hydrophobic surface: 376.332	Hydrophilic surface: 176.639

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02858102
PUBCHEM-ZINC02028151