MMsINC Database Search


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

MMsINC code: MMs02659750

Type: Neutral
Formula: C₁₂H₁₆N₄O₃

SMILES:

O1C(OCC1Cn1c2ncnc(OC)c2nc1)(C)C

InChI:

InChI=1/C12H16N4O3/c1-12(2)18-5-8(19-12)4-16-7-15-9-10(16)13-6-14-11(9)17-3/h6-8H,4-5H2,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6054 kcal/mol

Physical Properties
Molecular Weight: 264.285 g/mol	logS: -2.87209	SlogP: 1.2528	Reactive groups: 0

Topological Properties
Globularity: 0.115298	Sterimol/B1: 2.12912	Sterimol/B2: 2.46581	Sterimol/B3: 5.38433
Sterimol/B4: 5.77582	Sterimol/L: 15.0155

Surface and Volume Properties
Accessible surface: 503.971	Positive charged surface: 407.772	Negative charged surface: 96.1994	Volume: 246
Hydrophobic surface: 352.602	Hydrophilic surface: 151.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.