MMsINC Database Search


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MMsINC code: MMs02359206

Type: Ionized
Formula: C₁₈H₁₁N₂O₅-

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1cccc([N+](=O)[O-])c1C(=O)[O-]

InChI:

InChI=1/C18H12N2O5/c21-17(13-8-4-10-15(20(24)25)16(13)18(22)23)19-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9728 kcal/mol

Physical Properties
Molecular Weight: 335.295 g/mol	logS: -6.25283	SlogP: 2.3638	Reactive groups: 0

Topological Properties
Globularity: 0.0396235	Sterimol/B1: 2.47531	Sterimol/B2: 2.85994	Sterimol/B3: 4.47058
Sterimol/B4: 7.03593	Sterimol/L: 15.0292

Surface and Volume Properties
Accessible surface: 528.251	Positive charged surface: 212.227	Negative charged surface: 305.121	Volume: 291.5
Hydrophobic surface: 373.31	Hydrophilic surface: 154.941

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:

MMs02359205
NCID-ZINC01740188