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MMsINC code: MMs02211187

Type: Ionized
Formula: C₁₅H₆NO₆-

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c([N+](=O)[O-])ccc2C(=O)[O-]

InChI:

InChI=1/C15H7NO6/c17-13-7-3-1-2-4-8(7)14(18)12-10(16(21)22)6-5-9(11(12)13)15(19)20/h1-6H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6611 kcal/mol

Physical Properties
Molecular Weight: 296.214 g/mol	logS: -4.90508	SlogP: 0.7337	Reactive groups: 0

Topological Properties
Globularity: 0.0225252	Sterimol/B1: 2.91581	Sterimol/B2: 2.9771	Sterimol/B3: 4.52677
Sterimol/B4: 5.93209	Sterimol/L: 12.2905

Surface and Volume Properties
Accessible surface: 449.313	Positive charged surface: 164.975	Negative charged surface: 284.338	Volume: 236.125
Hydrophobic surface: 242.264	Hydrophilic surface: 207.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02211186
NANOSIN-ZINC04747220