MMsINC Database Search


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MMsINC code: MMs00574036

Type: Neutral
Formula: C₁₇H₁₈N₄

SMILES:

n1c2c(nc(NC(C)(C)C)c1-c1ccncc1)cccc2

InChI:

InChI=1/C17H18N4/c1-17(2,3)21-16-15(12-8-10-18-11-9-12)19-13-6-4-5-7-14(13)20-16/h4-11H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.599 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -2.91047	SlogP: 3.9022	Reactive groups: 0

Topological Properties
Globularity: 0.103826	Sterimol/B1: 2.33337	Sterimol/B2: 2.59148	Sterimol/B3: 4.90371
Sterimol/B4: 9.09773	Sterimol/L: 12.9647

Surface and Volume Properties
Accessible surface: 514.744	Positive charged surface: 341.327	Negative charged surface: 169.621	Volume: 281.5
Hydrophobic surface: 411.942	Hydrophilic surface: 102.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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.