MMsINC Database Search


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MMsINC code: MMs02662021

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1c(nc(-n2nc(cc2C)C)cc1Nc1ccccc1C)C

InChI:

InChI=1/C17H19N5/c1-11-7-5-6-8-15(11)20-16-10-17(19-14(4)18-16)22-13(3)9-12(2)21-22/h5-10H,1-4H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2873 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -3.46403	SlogP: 3.63958	Reactive groups: 0

Topological Properties
Globularity: 0.0239325	Sterimol/B1: 2.26224	Sterimol/B2: 2.65115	Sterimol/B3: 3.04114
Sterimol/B4: 8.23324	Sterimol/L: 16.1267

Surface and Volume Properties
Accessible surface: 571.783	Positive charged surface: 360.759	Negative charged surface: 211.024	Volume: 296.5
Hydrophobic surface: 513.106	Hydrophilic surface: 58.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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.