MMsINC Database Search


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

MMsINC code: MMs00717071

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O(CCCC)c1ccc(Nc2ncnc(-n3nc(cc3C)C)c2)cc1

InChI:

InChI=1/C19H23N5O/c1-4-5-10-25-17-8-6-16(7-9-17)22-18-12-19(21-13-20-18)24-15(3)11-14(2)23-24/h6-9,11-13H,4-5,10H2,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3148 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -4.40585	SlogP: 4.20164	Reactive groups: 0

Topological Properties
Globularity: 0.0100722	Sterimol/B1: 2.6439	Sterimol/B2: 3.02186	Sterimol/B3: 4.30419
Sterimol/B4: 4.79348	Sterimol/L: 22.1578

Surface and Volume Properties
Accessible surface: 661.554	Positive charged surface: 455.386	Negative charged surface: 206.168	Volume: 342.25
Hydrophobic surface: 541.616	Hydrophilic surface: 119.938

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.