MMsINC Database Search


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MMsINC code: MMs01942980

Type: Neutral
Formula: C₁₉H₁₈N₆

SMILES:

n1c(cccc1Nc1ncnc2n(c(C)c(c12)C)-c1cccnc1)C

InChI:

InChI=1/C19H18N6/c1-12-6-4-8-16(23-12)24-18-17-13(2)14(3)25(19(17)22-11-21-18)15-7-5-9-20-10-15/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)=100.608 kcal/mol

Physical Properties
Molecular Weight: 330.395 g/mol	logS: -4.04638	SlogP: 3.87936	Reactive groups: 0

Topological Properties
Globularity: 0.0281991	Sterimol/B1: 2.131	Sterimol/B2: 3.29789	Sterimol/B3: 3.43127
Sterimol/B4: 7.82369	Sterimol/L: 17.0961

Surface and Volume Properties
Accessible surface: 583.805	Positive charged surface: 394.87	Negative charged surface: 183.597	Volume: 324.125
Hydrophobic surface: 497.451	Hydrophilic surface: 86.354

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.