MMsINC Database Search


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MMsINC code: MMs03217948

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1c2c(ccc(N)c2)c(Nc2ccccc2)c2c1cc(N)cc2

InChI:

InChI=1/C19H16N4/c20-12-6-8-15-17(10-12)23-18-11-13(21)7-9-16(18)19(15)22-14-4-2-1-3-5-14/h1-11H,20-21H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.848 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -4.88218	SlogP: 4.296	Reactive groups: 0

Topological Properties
Globularity: 0.132986	Sterimol/B1: 2.4868	Sterimol/B2: 3.0696	Sterimol/B3: 4.83812
Sterimol/B4: 10.6521	Sterimol/L: 12.859

Surface and Volume Properties
Accessible surface: 540.449	Positive charged surface: 333.931	Negative charged surface: 200.444	Volume: 293.375
Hydrophobic surface: 376.607	Hydrophilic surface: 163.842

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.