MMsINC Database Search


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

MMsINC code: MMs02613448

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O1CCN(CC1)c1nc(nc(c1)-c1ccccc1)-c1cccnc1

InChI:

InChI=1/C19H18N4O/c1-2-5-15(6-3-1)17-13-18(23-9-11-24-12-10-23)22-19(21-17)16-7-4-8-20-14-16/h1-8,13-14H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.451 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.64059	SlogP: 3.0422	Reactive groups: 0

Topological Properties
Globularity: 0.0283571	Sterimol/B1: 2.92793	Sterimol/B2: 3.20734	Sterimol/B3: 3.22833
Sterimol/B4: 11.0727	Sterimol/L: 14.4256

Surface and Volume Properties
Accessible surface: 565.918	Positive charged surface: 383.464	Negative charged surface: 171.382	Volume: 310
Hydrophobic surface: 499.214	Hydrophilic surface: 66.704

Pharmacophoric Properties
Hydrogen bond donors: 0	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.