MMsINC Database Search


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

MMsINC code: MMs01857369

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

OCCCNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C13H14N4O/c18-7-3-6-14-13-12-11(15-8-16-13)9-4-1-2-5-10(9)17-12/h1-2,4-5,8,17-18H,3,6-7H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8862 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.50007	SlogP: 1.9054	Reactive groups: 0

Topological Properties
Globularity: 0.0098159	Sterimol/B1: 2.3736	Sterimol/B2: 2.37687	Sterimol/B3: 4.25687
Sterimol/B4: 5.59482	Sterimol/L: 16.4641

Surface and Volume Properties
Accessible surface: 484.071	Positive charged surface: 335.537	Negative charged surface: 142.691	Volume: 231.875
Hydrophobic surface: 326.229	Hydrophilic surface: 157.842

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