MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02552158

Type: Neutral
Formula: C₁₅H₁₂N₄O₄

SMILES:

OC(=O)c1c2c(nc(c1)-c1cc([N+](=O)[O-])ccc1)n(nc2C)C

InChI:

InChI=1/C15H12N4O4/c1-8-13-11(15(20)21)7-12(16-14(13)18(2)17-8)9-4-3-5-10(6-9)19(22)23/h3-7H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4592 kcal/mol

Physical Properties
Molecular Weight: 312.285 g/mol	logS: -5.00873	SlogP: 2.90932	Reactive groups: 0

Topological Properties
Globularity: 0.0112166	Sterimol/B1: 2.52072	Sterimol/B2: 2.7339	Sterimol/B3: 5.43736
Sterimol/B4: 5.95145	Sterimol/L: 15.197

Surface and Volume Properties
Accessible surface: 517.216	Positive charged surface: 276.166	Negative charged surface: 230.276	Volume: 270.875
Hydrophobic surface: 328.326	Hydrophilic surface: 188.89

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02552159
OAKWOOD-ZINC04294508