MMsINC Database Search


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

MMsINC code: MMs00222743

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(Nc1cccc(C)c1C)Cn1nc(nn1)-c1ccc(cc1)C

InChI:

InChI=1/C18H19N5O/c1-12-7-9-15(10-8-12)18-20-22-23(21-18)11-17(24)19-16-6-4-5-13(2)14(16)3/h4-10H,11H2,1-3H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7763 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -5.01987	SlogP: 3.17046	Reactive groups: 0

Topological Properties
Globularity: 0.0679261	Sterimol/B1: 2.55913	Sterimol/B2: 3.01113	Sterimol/B3: 5.04028
Sterimol/B4: 6.04322	Sterimol/L: 19.187

Surface and Volume Properties
Accessible surface: 608.462	Positive charged surface: 349.816	Negative charged surface: 258.646	Volume: 315.25
Hydrophobic surface: 511.334	Hydrophilic surface: 97.128

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.