MMsINC Database Search


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

MMsINC code: MMs00536142

Type: Neutral
Formula: C₁₄H₁₁N₃O₆

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])\C=N\c1c(cccc1O)C

InChI:

InChI=1/C14H11N3O6/c1-8-3-2-4-12(18)13(8)15-7-9-5-10(16(20)21)6-11(14(9)19)17(22)23/h2-7,18-19H,1H3/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.537 kcal/mol

Physical Properties
Molecular Weight: 317.257 g/mol	logS: -4.32665	SlogP: 2.97322	Reactive groups: 0

Topological Properties
Globularity: 0.144459	Sterimol/B1: 2.20453	Sterimol/B2: 5.07952	Sterimol/B3: 5.50698
Sterimol/B4: 6.68182	Sterimol/L: 15.1283

Surface and Volume Properties
Accessible surface: 515.666	Positive charged surface: 232.085	Negative charged surface: 283.58	Volume: 263.5
Hydrophobic surface: 283.728	Hydrophilic surface: 231.938

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.