MMsINC Database Search


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

MMsINC code: MMs02816258

Type: Neutral
Formula: C₁₁H₁₄N₆O

SMILES:

OCC1CC(n2c3nc(nc(N)c3nc2)N)C=C1

InChI:

InChI=1/C11H14N6O/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18/h1-2,5-7,18H,3-4H2,(H4,12,13,15,16)/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.018 kcal/mol

Physical Properties
Molecular Weight: 246.274 g/mol	logS: -2.13108	SlogP: 0.1957	Reactive groups: 0

Topological Properties
Globularity: 0.0661344	Sterimol/B1: 2.75265	Sterimol/B2: 3.47665	Sterimol/B3: 3.77296
Sterimol/B4: 6.23573	Sterimol/L: 14.3116

Surface and Volume Properties
Accessible surface: 465.668	Positive charged surface: 359.197	Negative charged surface: 106.471	Volume: 226.25
Hydrophobic surface: 183.906	Hydrophilic surface: 281.762

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.