MMsINC Database Search


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MMsINC code: MMs00750143

Type: Ionized
Formula: C₁₅H₁₁N₂O₅-

SMILES:

Oc1c(cccc1[N+](=O)[O-])\C=N\c1ccc(cc1C)C(=O)[O-]

InChI:

InChI=1/C15H12N2O5/c1-9-7-10(15(19)20)5-6-12(9)16-8-11-3-2-4-13(14(11)18)17(21)22/h2-8,18H,1H3,(H,19,20)/p-1/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0241 kcal/mol

Physical Properties
Molecular Weight: 299.262 g/mol	logS: -4.12822	SlogP: 1.72292	Reactive groups: 0

Topological Properties
Globularity: 0.0982459	Sterimol/B1: 2.20853	Sterimol/B2: 2.57476	Sterimol/B3: 5.07138
Sterimol/B4: 5.60496	Sterimol/L: 15.6262

Surface and Volume Properties
Accessible surface: 510.227	Positive charged surface: 217.693	Negative charged surface: 292.534	Volume: 262.25
Hydrophobic surface: 306.312	Hydrophilic surface: 203.915

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00750142
CHEMBRIDGE-ZINC03001685