MMsINC Database Search


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

MMsINC code: MMs00432968

Type: Neutral
Formula: C₁₈H₁₅N₃O₆

SMILES:

OC(=O)CNC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H15N3O6/c22-16(23)11-19-18(25)15(20-17(24)13-4-2-1-3-5-13)10-12-6-8-14(9-7-12)21(26)27/h1-10H,11H2,(H,19,25)(H,20,24)(H,22,23)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.135 kcal/mol

Physical Properties
Molecular Weight: 369.333 g/mol	logS: -4.82892	SlogP: 1.5665	Reactive groups: 0

Topological Properties
Globularity: 0.0602798	Sterimol/B1: 2.53663	Sterimol/B2: 3.3003	Sterimol/B3: 3.93845
Sterimol/B4: 9.97188	Sterimol/L: 17.1224

Surface and Volume Properties
Accessible surface: 594.632	Positive charged surface: 286.501	Negative charged surface: 308.132	Volume: 319.125
Hydrophobic surface: 351.021	Hydrophilic surface: 243.611

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00432969
ASINEX-ZINC05003473