MMsINC Database Search


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

MMsINC code: MMs01941306

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(C)c1cnn(c1C)-c1ncnc(NC(C)c2ccccc2)c1

InChI:

InChI=1/C18H19N5O/c1-12(15-7-5-4-6-8-15)22-17-9-18(20-11-19-17)23-13(2)16(10-21-23)14(3)24/h4-12H,1-3H3,(H,19,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3078 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.5814	SlogP: 3.44192	Reactive groups: 0

Topological Properties
Globularity: 0.0378887	Sterimol/B1: 3.08314	Sterimol/B2: 3.79116	Sterimol/B3: 3.83212
Sterimol/B4: 6.31289	Sterimol/L: 17.9165

Surface and Volume Properties
Accessible surface: 589.197	Positive charged surface: 368.376	Negative charged surface: 220.821	Volume: 317.75
Hydrophobic surface: 436.344	Hydrophilic surface: 152.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.