MMsINC Database Search


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MMsINC code: MMs01941268

Type: Neutral
Formula: C₁₉H₁₈N₆

SMILES:

n1cnc2n(ncc2c1Nc1cc(C)c(cc1N)C)-c1ccccc1

InChI:

InChI=1/C19H18N6/c1-12-8-16(20)17(9-13(12)2)24-18-15-10-23-25(19(15)22-11-21-18)14-6-4-3-5-7-14/h3-11H,20H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.284 kcal/mol

Physical Properties
Molecular Weight: 330.395 g/mol	logS: -5.65313	SlogP: 3.75814	Reactive groups: 0

Topological Properties
Globularity: 0.0124143	Sterimol/B1: 2.62897	Sterimol/B2: 2.99605	Sterimol/B3: 3.78346
Sterimol/B4: 5.69284	Sterimol/L: 18.4346

Surface and Volume Properties
Accessible surface: 592.821	Positive charged surface: 382.023	Negative charged surface: 205.21	Volume: 321.125
Hydrophobic surface: 473.444	Hydrophilic surface: 119.377

Pharmacophoric Properties
Hydrogen bond donors: 2	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.