MMsINC Database Search


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

MMsINC code: MMs03211828

Type: Neutral
Formula: C₁₂H₁₇N₅O₃

SMILES:

O(C(CC)C)C(=O)C(O)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C12H17N5O3/c1-3-7(2)20-12(19)8(18)4-17-6-16-9-10(13)14-5-15-11(9)17/h5-8,18H,3-4H2,1-2H3,(H2,13,14,15)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5076 kcal/mol

Physical Properties
Molecular Weight: 279.3 g/mol	logS: -2.45991	SlogP: 0.3775	Reactive groups: 0

Topological Properties
Globularity: 0.103016	Sterimol/B1: 2.16885	Sterimol/B2: 4.09395	Sterimol/B3: 5.27144
Sterimol/B4: 5.94751	Sterimol/L: 15.1607

Surface and Volume Properties
Accessible surface: 517.956	Positive charged surface: 380.104	Negative charged surface: 137.852	Volume: 258.5
Hydrophobic surface: 249.837	Hydrophilic surface: 268.119

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.