MMsINC Database Search


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MMsINC code: MMs00812274

Type: Neutral
Formula: C₁₉H₁₈N₄

SMILES:

n1c(cc(nc1N\N=C(/C)\c1ccccc1)C)-c1ccccc1

InChI:

InChI=1/C19H18N4/c1-14-13-18(17-11-7-4-8-12-17)21-19(20-14)23-22-15(2)16-9-5-3-6-10-16/h3-13H,1-2H3,(H,20,21,23)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6595 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -5.52624	SlogP: 4.28812	Reactive groups: 0

Topological Properties
Globularity: 0.00380268	Sterimol/B1: 1.97296	Sterimol/B2: 2.51202	Sterimol/B3: 2.51429
Sterimol/B4: 8.50667	Sterimol/L: 18.4622

Surface and Volume Properties
Accessible surface: 591.12	Positive charged surface: 339.22	Negative charged surface: 246.308	Volume: 313.5
Hydrophobic surface: 532.209	Hydrophilic surface: 58.911

Pharmacophoric Properties
Hydrogen bond donors: 1	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.