MMsINC Database Search


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MMsINC code: MMs00429232

Type: Neutral
Formula: C₁₇H₂₀N₆

SMILES:

n1c(nc2n(nnc2c1NCC=C)Cc1ccccc1)C(C)C

InChI:

InChI=1/C17H20N6/c1-4-10-18-16-14-17(20-15(19-16)12(2)3)23(22-21-14)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8179 kcal/mol

Physical Properties
Molecular Weight: 308.389 g/mol	logS: -3.48571	SlogP: 3.2573	Reactive groups: 0

Topological Properties
Globularity: 0.130056	Sterimol/B1: 2.54524	Sterimol/B2: 2.86603	Sterimol/B3: 5.30528
Sterimol/B4: 8.16329	Sterimol/L: 15.3272

Surface and Volume Properties
Accessible surface: 584.48	Positive charged surface: 364.036	Negative charged surface: 220.444	Volume: 312.125
Hydrophobic surface: 392.629	Hydrophilic surface: 191.851

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.