MMsINC Database Search


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MMsINC code: MMs00858639

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

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

InChI:

InChI=1/C20H19N5O2/c1-3-27-17-8-4-14(5-9-17)24-19-18-12-23-25(20(18)22-13-21-19)15-6-10-16(26-2)11-7-15/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)=114.409 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -5.41238	SlogP: 3.9664	Reactive groups: 0

Topological Properties
Globularity: 0.0196141	Sterimol/B1: 2.53356	Sterimol/B2: 2.91461	Sterimol/B3: 3.34816
Sterimol/B4: 6.91073	Sterimol/L: 21.4939

Surface and Volume Properties
Accessible surface: 644.236	Positive charged surface: 449.284	Negative charged surface: 189.287	Volume: 342.875
Hydrophobic surface: 528.238	Hydrophilic surface: 115.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.