MMsINC Database Search


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

MMsINC code: MMs00292605

Type: Neutral
Formula: C₁₅H₁₇N₃O₇

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OCCOC)=O

InChI:

InChI=1/C15H17N3O7/c1-8-12(14(20)25-6-5-24-2)13(17-15(21)16-8)9-3-4-11(19)10(7-9)18(22)23/h3-4,7,13,19H,5-6H2,1-2H3,(H2,16,17,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1362 kcal/mol

Physical Properties
Molecular Weight: 351.315 g/mol	logS: -3.08848	SlogP: 1.2134	Reactive groups: 0

Topological Properties
Globularity: 0.253337	Sterimol/B1: 2.56451	Sterimol/B2: 4.24333	Sterimol/B3: 4.5517
Sterimol/B4: 10.2085	Sterimol/L: 12.3974

Surface and Volume Properties
Accessible surface: 562.809	Positive charged surface: 349.999	Negative charged surface: 212.811	Volume: 298.625
Hydrophobic surface: 319.484	Hydrophilic surface: 243.325

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.