MMsINC Database Search


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

MMsINC code: MMs00458430

Type: Neutral
Formula: C₁₃H₁₂N₆O

SMILES:

O=C(NNc1ncnc2[nH]cnc12)c1ccc(cc1)C

InChI:

InChI=1/C13H12N6O/c1-8-2-4-9(5-3-8)13(20)19-18-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H,19,20)(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4312 kcal/mol

Physical Properties
Molecular Weight: 268.28 g/mol	logS: -3.9244	SlogP: 1.41822	Reactive groups: 0

Topological Properties
Globularity: 0.00268925	Sterimol/B1: 2.10341	Sterimol/B2: 2.51222	Sterimol/B3: 4.21307
Sterimol/B4: 4.84099	Sterimol/L: 16.6778

Surface and Volume Properties
Accessible surface: 501.783	Positive charged surface: 334.011	Negative charged surface: 167.771	Volume: 245.625
Hydrophobic surface: 316.069	Hydrophilic surface: 185.714

Pharmacophoric Properties
Hydrogen bond donors: 5	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.