MMsINC Database Search


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

MMsINC code: MMs01748656

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

o1cccc1C(=O)Nc1nn(c2nc3c(cc12)cccc3)CC(C)C

InChI:

InChI=1/C19H18N4O2/c1-12(2)11-23-18-14(10-13-6-3-4-7-15(13)20-18)17(22-23)21-19(24)16-8-5-9-25-16/h3-10,12H,11H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7964 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -6.15078	SlogP: 4.3522	Reactive groups: 0

Topological Properties
Globularity: 0.0327558	Sterimol/B1: 2.42303	Sterimol/B2: 2.99873	Sterimol/B3: 4.0998
Sterimol/B4: 10.3868	Sterimol/L: 16.5893

Surface and Volume Properties
Accessible surface: 595.169	Positive charged surface: 349.683	Negative charged surface: 235.658	Volume: 320.625
Hydrophobic surface: 480.917	Hydrophilic surface: 114.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.