MMsINC Database Search


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

MMsINC code: MMs02082204

Type: Neutral
Formula: C₁₄H₁₄N₆O

SMILES:

O=C(C)c1cc(Nc2ncnc3n(nnc23)CC)ccc1

InChI:

InChI=1/C14H14N6O/c1-3-20-14-12(18-19-20)13(15-8-16-14)17-11-6-4-5-10(7-11)9(2)21/h4-8H,3H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7424 kcal/mol

Physical Properties
Molecular Weight: 282.307 g/mol	logS: -3.28909	SlogP: 2.4538	Reactive groups: 0

Topological Properties
Globularity: 0.0294991	Sterimol/B1: 2.38278	Sterimol/B2: 3.44782	Sterimol/B3: 4.0704
Sterimol/B4: 5.89294	Sterimol/L: 15.6256

Surface and Volume Properties
Accessible surface: 511.587	Positive charged surface: 322.943	Negative charged surface: 188.644	Volume: 263
Hydrophobic surface: 331.974	Hydrophilic surface: 179.613

Pharmacophoric Properties
Hydrogen bond donors: 1	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.