MMsINC Database Search


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

MMsINC code: MMs03779853

Type: Neutral
Formula: C₁₀H₁₄N₆O₃

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)N=C1N

InChI:

InChI=1/C10H14N6O3/c1-5-3-16(10(11)13-9(5)18)8-2-6(14-15-12)7(4-17)19-8/h3,6-8,17H,2,4H2,1H3,(H2,11,13,18)/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.479 kcal/mol

Physical Properties
Molecular Weight: 266.261 g/mol	logS: -0.86233	SlogP: -0.1667	Reactive groups: 1

Topological Properties
Globularity: 0.176031	Sterimol/B1: 2.42136	Sterimol/B2: 4.0979	Sterimol/B3: 4.30868
Sterimol/B4: 6.98799	Sterimol/L: 12.1754

Surface and Volume Properties
Accessible surface: 467.928	Positive charged surface: 274.989	Negative charged surface: 192.939	Volume: 230.625
Hydrophobic surface: 197.904	Hydrophilic surface: 270.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.