MMsINC Database Search


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

MMsINC code: MMs03806878

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O1C(CCC1n1c2ncnc(NCc3ccccc3)c2nc1)CO

InChI:

InChI=1/C17H19N5O2/c23-9-13-6-7-14(24-13)22-11-21-15-16(19-10-20-17(15)22)18-8-12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H,18,19,20)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4037 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -3.61478	SlogP: 2.4702	Reactive groups: 0

Topological Properties
Globularity: 0.0495433	Sterimol/B1: 2.59742	Sterimol/B2: 3.58153	Sterimol/B3: 3.89584
Sterimol/B4: 7.39573	Sterimol/L: 17.8447

Surface and Volume Properties
Accessible surface: 599.898	Positive charged surface: 434.443	Negative charged surface: 165.455	Volume: 308
Hydrophobic surface: 434.632	Hydrophilic surface: 165.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.