MMsINC Database Search


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

MMsINC code: MMs02067850

Type: Neutral
Formula: C₁₇H₁₇N₅O₄

SMILES:

O=C1N(C=Nc2n(ncc12)CCO)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H17N5O4/c1-11(24)12-2-4-13(5-3-12)20-15(25)9-21-10-18-16-14(17(21)26)8-19-22(16)6-7-23/h2-5,8,10,23H,6-7,9H2,1H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9537 kcal/mol

Physical Properties
Molecular Weight: 355.354 g/mol	logS: -2.72921	SlogP: 1.0987	Reactive groups: 0

Topological Properties
Globularity: 0.0582052	Sterimol/B1: 2.9448	Sterimol/B2: 3.37767	Sterimol/B3: 5.44553
Sterimol/B4: 5.6329	Sterimol/L: 19.918

Surface and Volume Properties
Accessible surface: 613.739	Positive charged surface: 404.266	Negative charged surface: 209.473	Volume: 319.25
Hydrophobic surface: 397.194	Hydrophilic surface: 216.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.