MMsINC Database Search


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

MMsINC code: MMs03168644

Type: Neutral
Formula: C₁₁H₁₂N₆O₃

SMILES:

O1C(CO)C(O)CC1n1c2N=Nn3c(ncc3)-c2nc1

InChI:

InChI=1/C11H12N6O3/c18-4-7-6(19)3-8(20-7)16-5-13-9-10-12-1-2-17(10)15-14-11(9)16/h1-2,5-8,18-19H,3-4H2/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1106 kcal/mol

Physical Properties
Molecular Weight: 276.256 g/mol	logS: -1.64566	SlogP: 0.3432	Reactive groups: 0

Topological Properties
Globularity: 0.0602803	Sterimol/B1: 3.00506	Sterimol/B2: 3.38041	Sterimol/B3: 3.42629
Sterimol/B4: 4.43664	Sterimol/L: 15.285

Surface and Volume Properties
Accessible surface: 475.749	Positive charged surface: 318.622	Negative charged surface: 157.127	Volume: 234.375
Hydrophobic surface: 269.76	Hydrophilic surface: 205.989

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.