MMsINC Database Search


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MMsINC code: MMs01700959

Type: Neutral
Formula: C₁₉H₁₉N₇

SMILES:

n1c(nc(nc1Nc1ccccc1CC)N)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C19H19N7/c1-2-13-7-3-4-8-14(13)22-19-24-17(23-18(20)25-19)11-26-12-21-15-9-5-6-10-16(15)26/h3-10,12H,2,11H2,1H3,(H3,20,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.37449 kcal/mol

Physical Properties
Molecular Weight: 345.41 g/mol	logS: -5.584	SlogP: 3.42417	Reactive groups: 0

Topological Properties
Globularity: 0.0785042	Sterimol/B1: 2.54994	Sterimol/B2: 3.92566	Sterimol/B3: 4.13372
Sterimol/B4: 8.09406	Sterimol/L: 16.334

Surface and Volume Properties
Accessible surface: 613.026	Positive charged surface: 404.01	Negative charged surface: 209.016	Volume: 334
Hydrophobic surface: 441.845	Hydrophilic surface: 171.181

Pharmacophoric Properties
Hydrogen bond donors: 2	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.