MMsINC Database Search


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

MMsINC code: MMs01064937

Type: Neutral
Formula: C₁₃H₁₉N₅O

SMILES:

O(CCCNc1ncnc2n3CCCCc3nc12)C

InChI:

InChI=1/C13H19N5O/c1-19-8-4-6-14-12-11-13(16-9-15-12)18-7-3-2-5-10(18)17-11/h9H,2-8H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9612 kcal/mol

Physical Properties
Molecular Weight: 261.329 g/mol	logS: -2.23731	SlogP: 1.87737	Reactive groups: 0

Topological Properties
Globularity: 0.0185732	Sterimol/B1: 2.94614	Sterimol/B2: 2.95478	Sterimol/B3: 3.47195
Sterimol/B4: 6.26499	Sterimol/L: 17.6627

Surface and Volume Properties
Accessible surface: 525.808	Positive charged surface: 463.567	Negative charged surface: 62.2409	Volume: 258.25
Hydrophobic surface: 413.841	Hydrophilic surface: 111.967

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.