MMsINC Database Search


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MMsINC code: MMs03293108

Type: Neutral
Formula: C₁₃H₉N₃O₄

SMILES:

Oc1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1C=O

InChI:

InChI=1/C13H9N3O4/c17-8-9-7-11(3-6-13(9)18)15-14-10-1-4-12(5-2-10)16(19)20/h1-8,18H/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3389 kcal/mol

Physical Properties
Molecular Weight: 271.232 g/mol	logS: -3.71207	SlogP: 3.5283	Reactive groups: 1

Topological Properties
Globularity: 0.00142765	Sterimol/B1: 2.14159	Sterimol/B2: 2.1713	Sterimol/B3: 2.75921
Sterimol/B4: 6.09921	Sterimol/L: 16.1577

Surface and Volume Properties
Accessible surface: 484.916	Positive charged surface: 230.916	Negative charged surface: 254.001	Volume: 234.5
Hydrophobic surface: 295.665	Hydrophilic surface: 189.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.