MMsINC Database Search


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MMsINC code: MMs00545694

Type: Neutral
Formula: C₁₃H₁₁N₃O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(NCc2cccnc2)cc1

InChI:

InChI=1/C13H11N3O4/c17-13(18)10-3-4-11(12(6-10)16(19)20)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4846 kcal/mol

Physical Properties
Molecular Weight: 273.248 g/mol	logS: -2.45073	SlogP: 2.5665	Reactive groups: 0

Topological Properties
Globularity: 0.0524724	Sterimol/B1: 2.46092	Sterimol/B2: 3.56621	Sterimol/B3: 4.75227
Sterimol/B4: 5.46984	Sterimol/L: 15.889

Surface and Volume Properties
Accessible surface: 480.983	Positive charged surface: 267.189	Negative charged surface: 213.794	Volume: 238.5
Hydrophobic surface: 283.305	Hydrophilic surface: 197.678

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00545695
CHEMBLOCK-ZINC04183291