MMsINC Database Search


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

MMsINC code: MMs02815480

Type: Neutral
Formula: C₁₂H₂₀N₆O₂

SMILES:

OC(CN(CCO)CC)Cn1c2c(nc1)ncnc2N

InChI:

InChI=1/C12H20N6O2/c1-2-17(3-4-19)5-9(20)6-18-8-16-12-10(18)11(13)14-7-15-12/h7-9,19-20H,2-6H2,1H3,(H2,13,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2033 kcal/mol

Physical Properties
Molecular Weight: 280.332 g/mol	logS: -1.21811	SlogP: -0.65	Reactive groups: 0

Topological Properties
Globularity: 0.104127	Sterimol/B1: 2.95753	Sterimol/B2: 3.38343	Sterimol/B3: 3.56934
Sterimol/B4: 6.4008	Sterimol/L: 14.1996

Surface and Volume Properties
Accessible surface: 498.382	Positive charged surface: 393.819	Negative charged surface: 104.563	Volume: 266.625
Hydrophobic surface: 258.535	Hydrophilic surface: 239.847

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02815481
PUBCHEM-ZINC01588049