MMsINC Database Search


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

MMsINC code: MMs01751567

Type: Neutral
Formula: C₁₆H₂₃N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3n(c12)CC(CN3C1CCCCC1)C)C

InChI:

InChI=1/C16H23N5O2/c1-10-8-20(11-6-4-3-5-7-11)15-17-13-12(21(15)9-10)14(22)18-16(23)19(13)2/h10-11H,3-9H2,1-2H3,(H,18,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1859 kcal/mol

Physical Properties
Molecular Weight: 317.393 g/mol	logS: -3.34699	SlogP: 2.2379	Reactive groups: 0

Topological Properties
Globularity: 0.145295	Sterimol/B1: 2.19438	Sterimol/B2: 3.65521	Sterimol/B3: 4.1799
Sterimol/B4: 10.8065	Sterimol/L: 12.3415

Surface and Volume Properties
Accessible surface: 521.927	Positive charged surface: 397.523	Negative charged surface: 124.405	Volume: 299.875
Hydrophobic surface: 360.896	Hydrophilic surface: 161.031

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: no related molecules available.