MMsINC Database Search


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

MMsINC code: MMs00865068

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

O=C1NC(=NC(=C1)CCC)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H15N3O3/c1-2-3-11-8-12(18)17-14(16-11)15-10-6-4-9(5-7-10)13(19)20/h4-8H,2-3H2,1H3,(H,19,20)(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4359 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -3.32423	SlogP: 1.9665	Reactive groups: 0

Topological Properties
Globularity: 0.0783781	Sterimol/B1: 1.969	Sterimol/B2: 2.46996	Sterimol/B3: 3.72045
Sterimol/B4: 8.49863	Sterimol/L: 13.2291

Surface and Volume Properties
Accessible surface: 506.775	Positive charged surface: 314.355	Negative charged surface: 192.42	Volume: 253.875
Hydrophobic surface: 277.916	Hydrophilic surface: 228.859

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

MMs00865069
CHEMDIV-ZINC01281431