MMsINC Database Search


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MMsINC code: MMs02847626

Type: Neutral
Formula: C₁₃H₉N₃O₅

SMILES:

OC(=O)c1cccnc1NC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H9N3O5/c17-12(8-3-5-9(6-4-8)16(20)21)15-11-10(13(18)19)2-1-7-14-11/h1-7H,(H,18,19)(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0772 kcal/mol

Physical Properties
Molecular Weight: 287.231 g/mol	logS: -3.16762	SlogP: 1.9403	Reactive groups: 0

Topological Properties
Globularity: 0.000613199	Sterimol/B1: 2.14424	Sterimol/B2: 2.21372	Sterimol/B3: 3.45391
Sterimol/B4: 6.34443	Sterimol/L: 15.6291

Surface and Volume Properties
Accessible surface: 478.046	Positive charged surface: 240.656	Negative charged surface: 237.391	Volume: 236.875
Hydrophobic surface: 262.04	Hydrophilic surface: 216.006

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02847627
PUBCHEM-ZINC02008328