MMsINC Database Search


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

MMsINC code: MMs03929785

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O=C1N=C(NC(=C1CCCCC(O)=O)c1ccccc1)N

InChI:

InChI=1/C15H17N3O3/c16-15-17-13(10-6-2-1-3-7-10)11(14(21)18-15)8-4-5-9-12(19)20/h1-3,6-7H,4-5,8-9H2,(H,19,20)(H3,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3891 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -3.16677	SlogP: 1.4872	Reactive groups: 0

Topological Properties
Globularity: 0.125141	Sterimol/B1: 2.50936	Sterimol/B2: 3.56502	Sterimol/B3: 3.65102
Sterimol/B4: 9.00324	Sterimol/L: 15.1125

Surface and Volume Properties
Accessible surface: 526.622	Positive charged surface: 333.782	Negative charged surface: 192.84	Volume: 268.25
Hydrophobic surface: 273.132	Hydrophilic surface: 253.49

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03929786
SIAL-ZINC05324976