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MMsINC code: MMs02800870

Type: Neutral
Formula: C₁₃H₁₉N₃O

SMILES:

O=C(Nc1ncccc1)CC(N1CCCC1)C

InChI:

InChI=1/C13H19N3O/c1-11(16-8-4-5-9-16)10-13(17)15-12-6-2-3-7-14-12/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,14,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5428 kcal/mol

Physical Properties
Molecular Weight: 233.315 g/mol	logS: -1.29949	SlogP: 1.8945	Reactive groups: 0

Topological Properties
Globularity: 0.0516456	Sterimol/B1: 2.2378	Sterimol/B2: 2.53655	Sterimol/B3: 4.08108
Sterimol/B4: 5.35538	Sterimol/L: 15.4459

Surface and Volume Properties
Accessible surface: 478.858	Positive charged surface: 357.991	Negative charged surface: 120.868	Volume: 240.75
Hydrophobic surface: 404.406	Hydrophilic surface: 74.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02800871
PUBCHEM-ZINC01398905