MMsINC Database Search


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

MMsINC code: MMs00103077

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(C)c1c(cccc1OC)\C=N\n1c2c(nc1N)cccc2

InChI:

InChI=1/C16H16N4O2/c1-21-14-9-5-6-11(15(14)22-2)10-18-20-13-8-4-3-7-12(13)19-16(20)17/h3-10H,1-2H3,(H2,17,19)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.013 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -4.12911	SlogP: 2.5179	Reactive groups: 0

Topological Properties
Globularity: 0.122262	Sterimol/B1: 2.44654	Sterimol/B2: 4.35295	Sterimol/B3: 5.29052
Sterimol/B4: 5.86509	Sterimol/L: 15.4412

Surface and Volume Properties
Accessible surface: 537.828	Positive charged surface: 369.336	Negative charged surface: 168.492	Volume: 286.625
Hydrophobic surface: 429.898	Hydrophilic surface: 107.93

Pharmacophoric Properties
Hydrogen bond donors: 1	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.