MMsINC Database Search


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MMsINC code: MMs02742446

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

n12c(nc(-c3cccnc3)c1NC(C)(C)C)C=CC=C2

InChI:

InChI=1/C16H18N4/c1-16(2,3)19-15-14(12-7-6-9-17-11-12)18-13-8-4-5-10-20(13)15/h4-11,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=297.231 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -2.84211	SlogP: 3.653	Reactive groups: 0

Topological Properties
Globularity: 0.0888304	Sterimol/B1: 2.39344	Sterimol/B2: 4.18318	Sterimol/B3: 4.7205
Sterimol/B4: 6.89448	Sterimol/L: 13.3961

Surface and Volume Properties
Accessible surface: 484.403	Positive charged surface: 314.352	Negative charged surface: 170.052	Volume: 265
Hydrophobic surface: 403.65	Hydrophilic surface: 80.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.