MMsINC Database Search


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MMsINC code: MMs00552714

Type: Neutral
Formula: C₁₉H₂₁N₇

SMILES:

n1c(nc(nc1NCc1ccccc1)N\N=C\c1ccccc1)N(C)C

InChI:

InChI=1/C19H21N7/c1-26(2)19-23-17(20-13-15-9-5-3-6-10-15)22-18(24-19)25-21-14-16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3,(H2,20,22,23,24,25)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.96845 kcal/mol

Physical Properties
Molecular Weight: 347.426 g/mol	logS: -5.36922	SlogP: 3.2621	Reactive groups: 0

Topological Properties
Globularity: 0.0440811	Sterimol/B1: 3.61607	Sterimol/B2: 3.61954	Sterimol/B3: 3.93233
Sterimol/B4: 11.4369	Sterimol/L: 16.2943

Surface and Volume Properties
Accessible surface: 667.695	Positive charged surface: 469.685	Negative charged surface: 198.01	Volume: 350.25
Hydrophobic surface: 553.384	Hydrophilic surface: 114.311

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.