MMsINC Database Search


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MMsINC code: MMs02211350

Type: Ionized
Formula: C₁₄H₉N₂O₅-

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H10N2O5/c17-13(9-5-1-2-6-10(9)14(18)19)15-11-7-3-4-8-12(11)16(20)21/h1-8H,(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7702 kcal/mol

Physical Properties
Molecular Weight: 285.235 g/mol	logS: -4.37495	SlogP: 1.2106	Reactive groups: 0

Topological Properties
Globularity: 0.0423857	Sterimol/B1: 2.8289	Sterimol/B2: 3.25955	Sterimol/B3: 4.19493
Sterimol/B4: 6.13584	Sterimol/L: 14.5398

Surface and Volume Properties
Accessible surface: 464.646	Positive charged surface: 197.009	Negative charged surface: 267.637	Volume: 243.5
Hydrophobic surface: 304.462	Hydrophilic surface: 160.184

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

search links for this molecule:

Parent related molecule:

MMs02211349
NANOSIN-ZINC04747919