MMsINC Database Search


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

MMsINC code: MMs03175257

Type: Neutral
Formula: C₁₆H₁₆N₆O₃

SMILES:

O(C(=O)c1ccc(NC(=O)Cn2c3ncnc(N)c3nc2)cc1)CC

InChI:

InChI=1/C16H16N6O3/c1-2-25-16(24)10-3-5-11(6-4-10)21-12(23)7-22-9-20-13-14(17)18-8-19-15(13)22/h3-6,8-9H,2,7H2,1H3,(H,21,23)(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8405 kcal/mol

Physical Properties
Molecular Weight: 340.343 g/mol	logS: -4.10346	SlogP: 1.4903	Reactive groups: 0

Topological Properties
Globularity: 0.0619693	Sterimol/B1: 3.38365	Sterimol/B2: 3.96661	Sterimol/B3: 4.62982
Sterimol/B4: 5.07883	Sterimol/L: 19.583

Surface and Volume Properties
Accessible surface: 607.099	Positive charged surface: 434.277	Negative charged surface: 172.822	Volume: 307.375
Hydrophobic surface: 351.354	Hydrophilic surface: 255.745

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.