MMsINC Database Search


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

MMsINC code: MMs02551944

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O(C)c1cc2c(ncnc2NCCCC(O)=O)cc1OC

InChI:

InChI=1/C14H17N3O4/c1-20-11-6-9-10(7-12(11)21-2)16-8-17-14(9)15-5-3-4-13(18)19/h6-8H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8476 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.42243	SlogP: 1.9237	Reactive groups: 0

Topological Properties
Globularity: 0.0132155	Sterimol/B1: 2.37421	Sterimol/B2: 2.38724	Sterimol/B3: 2.52875
Sterimol/B4: 9.26078	Sterimol/L: 17.8387

Surface and Volume Properties
Accessible surface: 547.737	Positive charged surface: 422.185	Negative charged surface: 119.301	Volume: 270
Hydrophobic surface: 349.181	Hydrophilic surface: 198.556

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02551945
OAKWOOD-ZINC04294362