MMsINC Database Search


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MMsINC code: MMs01961473

Type: Neutral
Formula: C₁₉H₁₈N₆

SMILES:

n1ccc(cc1Nc1ncnc2n(c(C)c(c12)C)-c1cccnc1)C

InChI:

InChI=1/C19H18N6/c1-12-6-8-21-16(9-12)24-18-17-13(2)14(3)25(19(17)23-11-22-18)15-5-4-7-20-10-15/h4-11H,1-3H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.245 kcal/mol

Physical Properties
Molecular Weight: 330.395 g/mol	logS: -4.20691	SlogP: 3.87936	Reactive groups: 0

Topological Properties
Globularity: 0.0254754	Sterimol/B1: 3.03498	Sterimol/B2: 3.66784	Sterimol/B3: 4.3145
Sterimol/B4: 5.83278	Sterimol/L: 18.2728

Surface and Volume Properties
Accessible surface: 585.701	Positive charged surface: 411.559	Negative charged surface: 168.603	Volume: 324.25
Hydrophobic surface: 497.568	Hydrophilic surface: 88.133

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

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Ions/Tautomers related molecules: no related molecules available.