MMsINC Database Search


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

MMsINC code: MMs01941691

Type: Neutral
Formula: C₁₄H₁₄N₆O

SMILES:

O=C(Nc1cc(Nc2ncnc3n(ncc23)C)ccc1)C

InChI:

InChI=1/C14H14N6O/c1-9(21)18-10-4-3-5-11(6-10)19-13-12-7-17-20(2)14(12)16-8-15-13/h3-8H,1-2H3,(H,18,21)(H,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9742 kcal/mol

Physical Properties
Molecular Weight: 282.307 g/mol	logS: -3.37	SlogP: 2.4245	Reactive groups: 0

Topological Properties
Globularity: 0.0218497	Sterimol/B1: 2.32366	Sterimol/B2: 2.5335	Sterimol/B3: 2.8658
Sterimol/B4: 7.43631	Sterimol/L: 15.999

Surface and Volume Properties
Accessible surface: 518.534	Positive charged surface: 375.802	Negative charged surface: 137.514	Volume: 263.875
Hydrophobic surface: 382.565	Hydrophilic surface: 135.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.