MMsINC Database Search


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MMsINC code: MMs02261204

Type: Ionized
Formula: C₁₅H₉N₂O₇-

SMILES:

O=C(c1ccccc1C(=O)[O-])c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c
1

InChI:

InChI=1/C15H10N2O7/c1-8-12(16(21)22)6-9(7-13(8)17(23)24)14(18)10-4-2-3-5-11(10)15(19)20/h2-7H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5017 kcal/mol

Physical Properties
Molecular Weight: 329.244 g/mol	logS: -5.42847	SlogP: 1.40592	Reactive groups: 0

Topological Properties
Globularity: 0.144532	Sterimol/B1: 3.98784	Sterimol/B2: 4.20215	Sterimol/B3: 4.9834
Sterimol/B4: 5.61448	Sterimol/L: 13.6229

Surface and Volume Properties
Accessible surface: 508.212	Positive charged surface: 174.147	Negative charged surface: 334.064	Volume: 267.75
Hydrophobic surface: 255.231	Hydrophilic surface: 252.981

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02261203
NCID-ZINC01610385