MMsINC Database Search


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

MMsINC code: MMs03782720

Type: Neutral
Formula: C₁₀H₁₂N₄O₂

SMILES:

O1CC(n2c3ncncc3nc2)CC1CO

InChI:

InChI=1/C10H12N4O2/c15-3-8-1-7(4-16-8)14-6-13-9-2-11-5-12-10(9)14/h2,5-8,15H,1,3-4H2/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4662 kcal/mol

Physical Properties
Molecular Weight: 220.232 g/mol	logS: -1.65666	SlogP: 0.2441	Reactive groups: 0

Topological Properties
Globularity: 0.0937792	Sterimol/B1: 2.53788	Sterimol/B2: 3.19166	Sterimol/B3: 3.74208
Sterimol/B4: 4.90568	Sterimol/L: 13.3139

Surface and Volume Properties
Accessible surface: 414.707	Positive charged surface: 330.137	Negative charged surface: 84.5702	Volume: 200
Hydrophobic surface: 260.001	Hydrophilic surface: 154.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.