MMsINC Database Search


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

MMsINC code: MMs03948478

Type: Neutral
Formula: C₁₁H₁₂N₆O₂

SMILES:

OC(=O)c1cc(N\N=C/2\C(=N)N(NC\2=N)C)ccc1

InChI:

InChI=1/C11H12N6O2/c1-17-10(13)8(9(12)16-17)15-14-7-4-2-3-6(5-7)11(18)19/h2-5,13-14H,1H3,(H2,12,16)(H,18,19)/b13-10-,15-8-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.149 kcal/mol

Physical Properties
Molecular Weight: 260.257 g/mol	logS: -2.40864	SlogP: 0.55724	Reactive groups: 0

Topological Properties
Globularity: 0.00358123	Sterimol/B1: 2.09783	Sterimol/B2: 2.51296	Sterimol/B3: 2.9279
Sterimol/B4: 6.36417	Sterimol/L: 15.4166

Surface and Volume Properties
Accessible surface: 480.687	Positive charged surface: 305.183	Negative charged surface: 175.504	Volume: 231.875
Hydrophobic surface: 221.329	Hydrophilic surface: 259.358

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs03948480
TOSLAB-ZINC03971412