MMsINC Database Search


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

MMsINC code: MMs01021898

Type: Neutral
Formula: C₁₆H₂₁N₅O

SMILES:

O(C(C)C)CCCNc1nc2n(c3c(c2nn1)cccc3)C

InChI:

InChI=1/C16H21N5O/c1-11(2)22-10-6-9-17-16-18-15-14(19-20-16)12-7-4-5-8-13(12)21(15)3/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6726 kcal/mol

Physical Properties
Molecular Weight: 299.378 g/mol	logS: -4.44148	SlogP: 3.1027	Reactive groups: 0

Topological Properties
Globularity: 0.017996	Sterimol/B1: 2.48989	Sterimol/B2: 4.15558	Sterimol/B3: 4.15978
Sterimol/B4: 5.07809	Sterimol/L: 20.0335

Surface and Volume Properties
Accessible surface: 601.181	Positive charged surface: 418.513	Negative charged surface: 176.704	Volume: 299
Hydrophobic surface: 463.542	Hydrophilic surface: 137.639

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.