MMsINC Database Search


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

MMsINC code: MMs03215629

Type: Ionized
Formula: C₁₃H₁₂N₃O₄-

SMILES:

O=C(N(N=O)C(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C

InChI:

InChI=1/C13H13N3O4/c1-8(17)16(15-20)12(13(18)19)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0693 kcal/mol

Physical Properties
Molecular Weight: 274.256 g/mol	logS: -2.57938	SlogP: 0.35877	Reactive groups: 0

Topological Properties
Globularity: 0.315524	Sterimol/B1: 2.02712	Sterimol/B2: 2.90829	Sterimol/B3: 5.09633
Sterimol/B4: 7.00767	Sterimol/L: 12.6455

Surface and Volume Properties
Accessible surface: 458.431	Positive charged surface: 225.993	Negative charged surface: 229.851	Volume: 244.875
Hydrophobic surface: 309.516	Hydrophilic surface: 148.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs03215628
PUBCHEM-ZINC05159860