MMsINC Database Search


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MMsINC code: MMs00404559

Type: Neutral
Formula: C₁₉H₁₈N₆

SMILES:

n1c(nc2n(nnc2c1Nc1ccccc1)Cc1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4708 kcal/mol

Physical Properties
Molecular Weight: 330.395 g/mol	logS: -4.61157	SlogP: 3.84197	Reactive groups: 0

Topological Properties
Globularity: 0.0925602	Sterimol/B1: 2.55574	Sterimol/B2: 3.51586	Sterimol/B3: 4.44234
Sterimol/B4: 7.82026	Sterimol/L: 16.578

Surface and Volume Properties
Accessible surface: 590.658	Positive charged surface: 353.592	Negative charged surface: 237.066	Volume: 321.875
Hydrophobic surface: 471.174	Hydrophilic surface: 119.484

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.