MMsINC Database Search


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MMsINC code: MMs01941781

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(C)c1ccc(Nc2ncnc3n(c(C)c(c23)C)-c2ncccc2)cc1

InChI:

InChI=1/C20H19N5O/c1-13-14(2)25(17-6-4-5-11-21-17)20-18(13)19(22-12-23-20)24-15-7-9-16(26-3)10-8-15/h4-12H,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.923 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.04151	SlogP: 4.18454	Reactive groups: 0

Topological Properties
Globularity: 0.0157563	Sterimol/B1: 2.21469	Sterimol/B2: 2.7297	Sterimol/B3: 3.10736
Sterimol/B4: 8.35726	Sterimol/L: 18.8239

Surface and Volume Properties
Accessible surface: 598.974	Positive charged surface: 418.571	Negative charged surface: 175.101	Volume: 333
Hydrophobic surface: 524.83	Hydrophilic surface: 74.144

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.