MMsINC Database Search


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MMsINC code: MMs02657089

Type: Ionized
Formula: C₁₄H₈N₃O₄-

SMILES:

O=C([O-])c1ccccc1-c1[nH]c2cc([N+](=O)[O-])ccc2n1

InChI:

InChI=1/C14H9N3O4/c18-14(19)10-4-2-1-3-9(10)13-15-11-6-5-8(17(20)21)7-12(11)16-13/h1-7H,(H,15,16)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9867 kcal/mol

Physical Properties
Molecular Weight: 282.235 g/mol	logS: -5.51032	SlogP: 1.5016	Reactive groups: 0

Topological Properties
Globularity: 0.00991747	Sterimol/B1: 2.2545	Sterimol/B2: 2.83217	Sterimol/B3: 3.17938
Sterimol/B4: 6.42759	Sterimol/L: 15.4604

Surface and Volume Properties
Accessible surface: 466.26	Positive charged surface: 188.327	Negative charged surface: 277.933	Volume: 237.5
Hydrophobic surface: 290.232	Hydrophilic surface: 176.028

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02657088
PUBCHEM-ZINC00333263