MMsINC Database Search


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MMsINC code: MMs02082147

Type: Neutral
Formula: C₁₉H₁₈N₆

SMILES:

n1cnc2n(nnc2c1NC(c1ccccc1)c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5121 kcal/mol

Physical Properties
Molecular Weight: 330.395 g/mol	logS: -4.68876	SlogP: 3.8046	Reactive groups: 0

Topological Properties
Globularity: 0.13236	Sterimol/B1: 3.67638	Sterimol/B2: 5.00317	Sterimol/B3: 5.16667
Sterimol/B4: 6.07182	Sterimol/L: 16.0176

Surface and Volume Properties
Accessible surface: 600.332	Positive charged surface: 366.428	Negative charged surface: 233.904	Volume: 323.75
Hydrophobic surface: 465.976	Hydrophilic surface: 134.356

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.