MMsINC Database Search


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MMsINC code: MMs00088727

Type: Neutral
Formula: C₁₅H₇N₃O₄

SMILES:

O=C1c2c(N3C1=Nc1c(cc([N+](=O)[O-])cc1)C3=O)cccc2

InChI:

InChI=1/C15H7N3O4/c19-13-9-3-1-2-4-12(9)17-14(13)16-11-6-5-8(18(21)22)7-10(11)15(17)20/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9035 kcal/mol

Physical Properties
Molecular Weight: 293.238 g/mol	logS: -5.1533	SlogP: 2.4815	Reactive groups: 0

Topological Properties
Globularity: 7.25054e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.10006	Sterimol/B3: 3.90555
Sterimol/B4: 5.31294	Sterimol/L: 15.6452

Surface and Volume Properties
Accessible surface: 466.793	Positive charged surface: 198.345	Negative charged surface: 268.449	Volume: 240.375
Hydrophobic surface: 281.035	Hydrophilic surface: 185.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.