MMsINC Database Search


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

MMsINC code: MMs03782711

Type: Neutral
Formula: C₁₁H₁₄N₆O₄

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C2CCONC2=NC1=O

InChI:

InChI=1/C11H14N6O4/c12-16-14-7-3-9(21-8(7)5-18)17-4-6-1-2-20-15-10(6)13-11(17)19/h4,7-9,18H,1-3,5H2,(H,13,15,19)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9531 kcal/mol

Physical Properties
Molecular Weight: 294.271 g/mol	logS: -1.0343	SlogP: 0.4155	Reactive groups: 1

Topological Properties
Globularity: 0.109352	Sterimol/B1: 2.61818	Sterimol/B2: 4.73575	Sterimol/B3: 5.08277
Sterimol/B4: 5.09399	Sterimol/L: 13.991

Surface and Volume Properties
Accessible surface: 489.531	Positive charged surface: 307.126	Negative charged surface: 182.405	Volume: 245
Hydrophobic surface: 237.719	Hydrophilic surface: 251.812

Pharmacophoric Properties
Hydrogen bond donors: 2	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.