MMsINC Database Search


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MMsINC code: MMs00921112

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(C)c1cc(Nc2ncnc3n(ncc23)-c2ccc(cc2C)C)ccc1

InChI:

InChI=1/C21H19N5O/c1-13-7-8-19(14(2)9-13)26-21-18(11-24-26)20(22-12-23-21)25-17-6-4-5-16(10-17)15(3)27/h4-12H,1-3H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.234 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -5.93107	SlogP: 4.37854	Reactive groups: 0

Topological Properties
Globularity: 0.0419977	Sterimol/B1: 3.10103	Sterimol/B2: 3.19768	Sterimol/B3: 4.31741
Sterimol/B4: 6.38456	Sterimol/L: 18.7089

Surface and Volume Properties
Accessible surface: 628.064	Positive charged surface: 389.847	Negative charged surface: 233.417	Volume: 347.25
Hydrophobic surface: 523.266	Hydrophilic surface: 104.798

Pharmacophoric Properties
Hydrogen bond donors: 1	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.