MMsINC Database Search


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

MMsINC code: MMs03051486

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O(C)c1ccccc1-c1nc(nc2NCCc12)N

InChI:

InChI=1/C13H14N4O/c1-18-10-5-3-2-4-8(10)11-9-6-7-15-12(9)17-13(14)16-11/h2-5H,6-7H2,1H3,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7459 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -3.34751	SlogP: 1.70237	Reactive groups: 0

Topological Properties
Globularity: 0.125205	Sterimol/B1: 2.25928	Sterimol/B2: 3.72789	Sterimol/B3: 4.39138
Sterimol/B4: 6.69178	Sterimol/L: 11.6838

Surface and Volume Properties
Accessible surface: 461.966	Positive charged surface: 354.698	Negative charged surface: 104.473	Volume: 231.25
Hydrophobic surface: 297.509	Hydrophilic surface: 164.457

Pharmacophoric Properties
Hydrogen bond donors: 2	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.