MMsINC Database Search


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

MMsINC code: MMs00198336

Type: Neutral
Formula: C₁₇H₂₁N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)CO)N(Cc1ccccc1)C)C

InChI:

InChI=1/C17H21N5O4/c1-20(8-11-6-4-3-5-7-11)16-18-14-13(22(16)9-12(24)10-23)15(25)19-17(26)21(14)2/h3-7,12,23-24H,8-10H2,1-2H3,(H,19,25,26)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8165 kcal/mol

Physical Properties
Molecular Weight: 359.386 g/mol	logS: -2.68629	SlogP: 0.7051	Reactive groups: 0

Topological Properties
Globularity: 0.0783956	Sterimol/B1: 2.02722	Sterimol/B2: 2.56261	Sterimol/B3: 4.77653
Sterimol/B4: 9.79798	Sterimol/L: 16.0169

Surface and Volume Properties
Accessible surface: 586.183	Positive charged surface: 416.286	Negative charged surface: 169.897	Volume: 331.25
Hydrophobic surface: 377.475	Hydrophilic surface: 208.708

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.