MMsINC Database Search


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

MMsINC code: MMs02677296

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

O(CC)c1cc2c(nc(nc2N)N)cc1OC

InChI:

InChI=1/C11H14N4O2/c1-3-17-9-4-6-7(5-8(9)16-2)14-11(13)15-10(6)12/h4-5H,3H2,1-2H3,(H4,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3103 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -2.91715	SlogP: 1.2015	Reactive groups: 0

Topological Properties
Globularity: 0.0178576	Sterimol/B1: 2.37701	Sterimol/B2: 2.3801	Sterimol/B3: 4.05233
Sterimol/B4: 7.33027	Sterimol/L: 13.5535

Surface and Volume Properties
Accessible surface: 459.651	Positive charged surface: 349.222	Negative charged surface: 104.733	Volume: 218
Hydrophobic surface: 236.822	Hydrophilic surface: 222.829

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.