MMsINC Database Search


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

MMsINC code: MMs02956645

Type: Neutral
Formula: C₁₄H₁₇N₃O₅

SMILES:

O(CCNC(=O)\C=C(\O)/N\N=C\c1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C14H17N3O5/c1-22-7-6-15-12(18)8-13(19)17-16-9-10-2-4-11(5-3-10)14(20)21/h2-5,8-9,17,19H,6-7H2,1H3,(H,15,18)(H,20,21)/b13-8+,16-9+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1736 kcal/mol

Physical Properties
Molecular Weight: 307.306 g/mol	logS: -1.70352	SlogP: 0.4703	Reactive groups: 0

Topological Properties
Globularity: 0.00640783	Sterimol/B1: 2.29671	Sterimol/B2: 3.34159	Sterimol/B3: 4.28036
Sterimol/B4: 4.41201	Sterimol/L: 20.9185

Surface and Volume Properties
Accessible surface: 582.401	Positive charged surface: 398.632	Negative charged surface: 183.769	Volume: 282.25
Hydrophobic surface: 368.087	Hydrophilic surface: 214.314

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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