MMsINC Database Search


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

MMsINC code: MMs03205252

Type: Neutral
Formula: C₁₂H₁₈N₅O₅+

SMILES:

O1C(CO)C(O)CC1[n+]1c2NC(=NC(=O)c2n(c1)CCO)N

InChI:

InChI=1/C12H17N5O5/c13-12-14-10-9(11(21)15-12)16(1-2-18)5-17(10)8-3-6(20)7(4-19)22-8/h5-8,18-20H,1-4H2,(H2-,13,14,15,21)/p+1/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0265 kcal/mol

Physical Properties
Molecular Weight: 312.306 g/mol	logS: -0.73705	SlogP: -2.3491	Reactive groups: 0

Topological Properties
Globularity: 0.091033	Sterimol/B1: 3.16908	Sterimol/B2: 3.72327	Sterimol/B3: 5.0031
Sterimol/B4: 7.01386	Sterimol/L: 12.9554

Surface and Volume Properties
Accessible surface: 526.986	Positive charged surface: 408.467	Negative charged surface: 118.519	Volume: 271.25
Hydrophobic surface: 189.938	Hydrophilic surface: 337.048

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 3
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.