MMsINC Database Search


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MMsINC code: MMs00858637

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O(CC)c1ccccc1Nc1ncnc2n(ncc12)-c1ccc(OC)cc1

InChI:

InChI=1/C20H19N5O2/c1-3-27-18-7-5-4-6-17(18)24-19-16-12-23-25(20(16)22-13-21-19)14-8-10-15(26-2)11-9-14/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)=127.933 kcal/mol

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

Topological Properties
Globularity: 0.0239152	Sterimol/B1: 2.02093	Sterimol/B2: 2.49759	Sterimol/B3: 4.08038
Sterimol/B4: 8.46334	Sterimol/L: 19.6293

Surface and Volume Properties
Accessible surface: 638.467	Positive charged surface: 446.886	Negative charged surface: 187.141	Volume: 342.125
Hydrophobic surface: 533.368	Hydrophilic surface: 105.099

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.