MMsINC Database Search


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MMsINC code: MMs03215961

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n1c2cc(c3n(C)c(nc3c2ncc1C)NCc1ccccc1)C

InChI:

InChI=1/C19H19N5/c1-12-9-15-16(20-10-13(2)22-15)17-18(12)24(3)19(23-17)21-11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1936 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -3.63775	SlogP: 4.37104	Reactive groups: 0

Topological Properties
Globularity: 0.0381446	Sterimol/B1: 1.969	Sterimol/B2: 3.61766	Sterimol/B3: 3.61924
Sterimol/B4: 8.67874	Sterimol/L: 18.2855

Surface and Volume Properties
Accessible surface: 594.911	Positive charged surface: 402.115	Negative charged surface: 192.797	Volume: 318.75
Hydrophobic surface: 511.848	Hydrophilic surface: 83.063

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

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Ions/Tautomers related molecules: no related molecules available.