MMsINC Database Search


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

MMsINC code: MMs02273554

Type: Neutral
Formula: C₁₅H₁₅N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)CNc1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C15H15N5O4/c1-19-12-11(13(21)20(2)15(19)24)17-10(18-12)7-16-9-5-3-8(4-6-9)14(22)23/h3-6,16H,7H2,1-2H3,(H,17,18)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5991 kcal/mol

Physical Properties
Molecular Weight: 329.316 g/mol	logS: -2.1599	SlogP: 1.6282	Reactive groups: 0

Topological Properties
Globularity: 0.0483494	Sterimol/B1: 1.969	Sterimol/B2: 3.09095	Sterimol/B3: 4.13554
Sterimol/B4: 7.16018	Sterimol/L: 18.5702

Surface and Volume Properties
Accessible surface: 565.921	Positive charged surface: 385.899	Negative charged surface: 180.023	Volume: 286.75
Hydrophobic surface: 322.755	Hydrophilic surface: 243.166

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02273555
NCID-ZINC01627329