MMsINC Database Search


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MMsINC code: MMs03449214

Type: Neutral
Formula: C₁₉H₁₉N₇

SMILES:

n1c(N)c(ccc1Nc1nc(Nc2c(cc(cc2C)C)C)ccn1)C#N

InChI:

InChI=1/C19H19N7/c1-11-8-12(2)17(13(3)9-11)23-16-6-7-22-19(26-16)25-15-5-4-14(10-20)18(21)24-15/h4-9H,1-3H3,(H4,21,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9911 kcal/mol

Physical Properties
Molecular Weight: 345.41 g/mol	logS: -4.67243	SlogP: 3.73794	Reactive groups: 0

Topological Properties
Globularity: 0.0782213	Sterimol/B1: 2.89655	Sterimol/B2: 3.45975	Sterimol/B3: 5.35241
Sterimol/B4: 5.48082	Sterimol/L: 19.64

Surface and Volume Properties
Accessible surface: 614.109	Positive charged surface: 404.729	Negative charged surface: 209.381	Volume: 336.5
Hydrophobic surface: 400.8	Hydrophilic surface: 213.309

Pharmacophoric Properties
Hydrogen bond donors: 3	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.