MMsINC Database Search


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MMsINC code: MMs00617874

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1cnc2nc(n(c2c1-c1ccccc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C19H16N4/c1-13-8-10-16(11-9-13)23-14(2)22-19-18(23)17(20-12-21-19)15-6-4-3-5-7-15/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9144 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -6.0512	SlogP: 4.09934	Reactive groups: 0

Topological Properties
Globularity: 0.128469	Sterimol/B1: 3.31332	Sterimol/B2: 3.43009	Sterimol/B3: 4.70896
Sterimol/B4: 7.02042	Sterimol/L: 12.8811

Surface and Volume Properties
Accessible surface: 501.392	Positive charged surface: 321.383	Negative charged surface: 177.505	Volume: 297.375
Hydrophobic surface: 403.234	Hydrophilic surface: 98.158

Pharmacophoric Properties
Hydrogen bond donors: 0	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.