MMsINC Database Search


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

MMsINC code: MMs00287941

Type: Neutral
Formula: C₁₉H₁₃N₃O₆

SMILES:

O(c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)c1ccc
cc1

InChI:

InChI=1/C19H13N3O6/c23-19(13-10-15(21(24)25)12-16(11-13)22(26)27)20-14-6-8-18(9-7-14)28-17-4-2-1-3-5-17/h1-12H,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.334 kcal/mol

Physical Properties
Molecular Weight: 379.328 g/mol	logS: -6.71804	SlogP: 4.5476	Reactive groups: 0

Topological Properties
Globularity: 0.0522675	Sterimol/B1: 2.63653	Sterimol/B2: 4.5669	Sterimol/B3: 5.55876
Sterimol/B4: 6.06814	Sterimol/L: 18.9774

Surface and Volume Properties
Accessible surface: 615.445	Positive charged surface: 254.11	Negative charged surface: 361.334	Volume: 326.375
Hydrophobic surface: 412.24	Hydrophilic surface: 203.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.