MMsINC Database Search


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

MMsINC code: MMs00360597

Type: Neutral
Formula: C₁₆H₁₈N₆O₃

SMILES:

O(C)c1ccc(cc1)\C=N\Nc1nc2N(C)C(=O)NC(=O)c2n1CC

InChI:

InChI=1/C16H18N6O3/c1-4-22-12-13(21(2)16(24)19-14(12)23)18-15(22)20-17-9-10-5-7-11(25-3)8-6-10/h5-9H,4H2,1-3H3,(H,18,20)(H,19,23,24)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7449 kcal/mol

Physical Properties
Molecular Weight: 342.359 g/mol	logS: -3.39568	SlogP: 1.9236	Reactive groups: 0

Topological Properties
Globularity: 0.0158026	Sterimol/B1: 2.02928	Sterimol/B2: 2.50886	Sterimol/B3: 3.42252
Sterimol/B4: 9.02037	Sterimol/L: 17.3896

Surface and Volume Properties
Accessible surface: 604.539	Positive charged surface: 435.37	Negative charged surface: 169.169	Volume: 314
Hydrophobic surface: 392.816	Hydrophilic surface: 211.723

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

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.