MMsINC Database Search


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MMsINC code: MMs00422709

Type: Neutral
Formula: C₁₇H₁₈N₆

SMILES:

n1c(nc2n(nnc2c1NCC#C)Cc1ccccc1)C(C)C

InChI:

InChI=1/C17H18N6/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/h1,5-9,12H,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)=54.5568 kcal/mol

Physical Properties
Molecular Weight: 306.373 g/mol	logS: -3.90813	SlogP: 2.70451	Reactive groups: 0

Topological Properties
Globularity: 0.121452	Sterimol/B1: 2.5446	Sterimol/B2: 2.85054	Sterimol/B3: 5.11365
Sterimol/B4: 8.88862	Sterimol/L: 15.3013

Surface and Volume Properties
Accessible surface: 580.44	Positive charged surface: 333.987	Negative charged surface: 246.453	Volume: 308.5
Hydrophobic surface: 419.657	Hydrophilic surface: 160.783

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.