MMsINC Database Search


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MMsINC code: MMs03202401

Type: Neutral
Formula: C₁₈H₁₉N₃

SMILES:

[nH]1c(c(nc1C(C)(C)C)-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C18H19N3/c1-18(2,3)17-20-15(13-8-5-4-6-9-13)16(21-17)14-10-7-11-19-12-14/h4-12H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9331 kcal/mol

Physical Properties
Molecular Weight: 277.371 g/mol	logS: -4.11892	SlogP: 4.4362	Reactive groups: 0

Topological Properties
Globularity: 0.101823	Sterimol/B1: 2.14189	Sterimol/B2: 4.83745	Sterimol/B3: 5.33516
Sterimol/B4: 6.06519	Sterimol/L: 12.7076

Surface and Volume Properties
Accessible surface: 529.248	Positive charged surface: 358.831	Negative charged surface: 170.417	Volume: 291.375
Hydrophobic surface: 444.951	Hydrophilic surface: 84.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.