MMsINC Database Search


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MMsINC code: MMs01834593

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O=C(NCc1n2N=C(c3c(-c2nn1)cccc3)c1ccccc1)C(C)C

InChI:

InChI=1/C20H19N5O/c1-13(2)20(26)21-12-17-22-23-19-16-11-7-6-10-15(16)18(24-25(17)19)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7607 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.38024	SlogP: 3.0978	Reactive groups: 0

Topological Properties
Globularity: 0.0784963	Sterimol/B1: 3.37383	Sterimol/B2: 4.16301	Sterimol/B3: 5.14433
Sterimol/B4: 7.3279	Sterimol/L: 15.6667

Surface and Volume Properties
Accessible surface: 618.303	Positive charged surface: 361.259	Negative charged surface: 257.044	Volume: 334.375
Hydrophobic surface: 476.089	Hydrophilic surface: 142.214

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.