MMsINC Database Search


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

MMsINC code: MMs00814367

Type: Neutral
Formula: C₁₉H₁₃N₃O₇

SMILES:

Oc1c2c(ccc1/C(=N/OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)
/C)cccc2

InChI:

InChI=1/C19H13N3O7/c1-11(16-7-6-12-4-2-3-5-17(12)18(16)23)20-29-19(24)13-8-14(21(25)26)10-15(9-13)22(27)28/h2-10,23H,1H3/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.434 kcal/mol

Physical Properties
Molecular Weight: 395.327 g/mol	logS: -7.08477	SlogP: 3.9428	Reactive groups: 0

Topological Properties
Globularity: 0.0719417	Sterimol/B1: 2.26223	Sterimol/B2: 3.34869	Sterimol/B3: 4.14791
Sterimol/B4: 9.77229	Sterimol/L: 16.4252

Surface and Volume Properties
Accessible surface: 605.425	Positive charged surface: 263.256	Negative charged surface: 333.766	Volume: 331.625
Hydrophobic surface: 364.814	Hydrophilic surface: 240.611

Pharmacophoric Properties
Hydrogen bond donors: 1	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.