MMsINC Database Search


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MMsINC code: MMs00630441

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1ccc(-n2c3c(nc2C)ncnc3-c2ccccc2)cc1

InChI:

InChI=1/C19H16N4O/c1-13-22-19-18(23(13)15-8-10-16(24-2)11-9-15)17(20-12-21-19)14-6-4-3-5-7-14/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.402 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.62766	SlogP: 3.79952	Reactive groups: 0

Topological Properties
Globularity: 0.132624	Sterimol/B1: 2.01033	Sterimol/B2: 2.96139	Sterimol/B3: 3.95508
Sterimol/B4: 9.31121	Sterimol/L: 13.8283

Surface and Volume Properties
Accessible surface: 510.676	Positive charged surface: 345.16	Negative charged surface: 163.58	Volume: 302.75
Hydrophobic surface: 404.147	Hydrophilic surface: 106.529

Pharmacophoric Properties
Hydrogen bond donors: 0	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.