MMsINC Database Search


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

MMsINC code: MMs02747860

Type: Neutral
Formula: C₁₀H₁₂N₄O₂

SMILES:

O=C1N(C=Nc2nc3n(c12)CCC3)CCO

InChI:

InChI=1/C10H12N4O2/c15-5-4-13-6-11-9-8(10(13)16)14-3-1-2-7(14)12-9/h6,15H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0363 kcal/mol

Physical Properties
Molecular Weight: 220.232 g/mol	logS: -0.95907	SlogP: 0.20357	Reactive groups: 0

Topological Properties
Globularity: 0.0673627	Sterimol/B1: 2.46164	Sterimol/B2: 3.01203	Sterimol/B3: 3.02269
Sterimol/B4: 5.42544	Sterimol/L: 12.5643

Surface and Volume Properties
Accessible surface: 408.853	Positive charged surface: 325.918	Negative charged surface: 82.9345	Volume: 197.75
Hydrophobic surface: 262.086	Hydrophilic surface: 146.767

Pharmacophoric Properties
Hydrogen bond donors: 1	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.