MMsINC Database Search


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MMsINC code: MMs03263325

Type: Neutral
Formula: C₁₅H₂₀N₄

SMILES:

n1c2c(cccc2)c(N\C(=N/C(C)(C)C)\N)cc1C

InChI:

InChI=1/C15H20N4/c1-10-9-13(18-14(16)19-15(2,3)4)11-7-5-6-8-12(11)17-10/h5-9H,1-4H3,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6026 kcal/mol

Physical Properties
Molecular Weight: 256.353 g/mol	logS: -3.51251	SlogP: 3.06832	Reactive groups: 0

Topological Properties
Globularity: 0.0724593	Sterimol/B1: 2.14619	Sterimol/B2: 2.88742	Sterimol/B3: 4.15194
Sterimol/B4: 7.90498	Sterimol/L: 13.9278

Surface and Volume Properties
Accessible surface: 490.224	Positive charged surface: 317.515	Negative charged surface: 167.899	Volume: 266.875
Hydrophobic surface: 364.632	Hydrophilic surface: 125.592

Pharmacophoric Properties
Hydrogen bond donors: 2	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.