MMsINC Database Search


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MMsINC code: MMs00826905

Type: Ionized
Formula: C₁₂H₇N₄O₆-

SMILES:

O=C([O-])c1cc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1

InChI:

InChI=1/C12H8N4O6/c17-12(18)7-2-1-3-8(4-7)14-11-10(16(21)22)5-9(6-13-11)15(19)20/h1-6H,(H,13,14)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9679 kcal/mol

Physical Properties
Molecular Weight: 303.21 g/mol	logS: -3.86863	SlogP: 1.0051	Reactive groups: 0

Topological Properties
Globularity: 0.0134894	Sterimol/B1: 2.47888	Sterimol/B2: 2.53796	Sterimol/B3: 2.97015
Sterimol/B4: 6.98233	Sterimol/L: 15.9082

Surface and Volume Properties
Accessible surface: 476.444	Positive charged surface: 175.261	Negative charged surface: 301.183	Volume: 237.5
Hydrophobic surface: 214.804	Hydrophilic surface: 261.64

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:

MMs00826904
CHEMBRIDGE-ZINC05014983