MMsINC Database Search


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MMsINC code: MMs00855170

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(CC)c1ccc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H19N5O/c1-3-26-17-10-6-15(7-11-17)24-19-18-12-23-25(20(18)22-13-21-19)16-8-4-14(2)5-9-16/h4-13H,3H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.278 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.83592	SlogP: 4.26622	Reactive groups: 0

Topological Properties
Globularity: 0.0191795	Sterimol/B1: 2.44029	Sterimol/B2: 2.76615	Sterimol/B3: 3.21996
Sterimol/B4: 6.54324	Sterimol/L: 20.9202

Surface and Volume Properties
Accessible surface: 629.883	Positive charged surface: 416.902	Negative charged surface: 207.316	Volume: 337
Hydrophobic surface: 524.407	Hydrophilic surface: 105.476

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.