MMsINC Database Search


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MMsINC code: MMs01941632

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(C)c1ccccc1-c1c2n(nc1C)C(Nc1ccncc1)=CC(=N2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.856 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -4.38817	SlogP: 4.27862	Reactive groups: 0

Topological Properties
Globularity: 0.191894	Sterimol/B1: 2.18986	Sterimol/B2: 4.09619	Sterimol/B3: 5.15126
Sterimol/B4: 9.10237	Sterimol/L: 15.9313

Surface and Volume Properties
Accessible surface: 616.007	Positive charged surface: 439.039	Negative charged surface: 176.968	Volume: 339.125
Hydrophobic surface: 558.84	Hydrophilic surface: 57.167

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.