MMsINC Database Search


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

MMsINC code: MMs03204756

Type: Neutral
Formula: C₁₅H₁₃N₅O₄

SMILES:

O=C1N=CNc2n(cnc12)CCC(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5816 kcal/mol

Physical Properties
Molecular Weight: 327.3 g/mol	logS: -2.89789	SlogP: 1.4705	Reactive groups: 0

Topological Properties
Globularity: 0.0410248	Sterimol/B1: 2.73106	Sterimol/B2: 3.54069	Sterimol/B3: 3.84318
Sterimol/B4: 5.33377	Sterimol/L: 19.2792

Surface and Volume Properties
Accessible surface: 557.759	Positive charged surface: 344.089	Negative charged surface: 213.67	Volume: 280.75
Hydrophobic surface: 282.299	Hydrophilic surface: 275.46

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03204757
PUBCHEM-ZINC05117168