MMsINC Database Search


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

MMsINC code: MMs03779538

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(CN=[N+]=[N-])(CO)C(O)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H15N5O5/c1-6-3-16(10(20)14-9(6)19)8-2-7(18)11(5-17,21-8)4-13-15-12/h3,7-8,17-18H,2,4-5H2,1H3,(H,14,19,20)/t7-,8+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0101 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.45903	SlogP: -0.4093	Reactive groups: 1

Topological Properties
Globularity: 0.193492	Sterimol/B1: 4.14549	Sterimol/B2: 4.42942	Sterimol/B3: 4.47171
Sterimol/B4: 5.17568	Sterimol/L: 12.7244

Surface and Volume Properties
Accessible surface: 491.834	Positive charged surface: 301.197	Negative charged surface: 190.637	Volume: 247.875
Hydrophobic surface: 223.982	Hydrophilic surface: 267.852

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.