MMsINC Database Search


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MMsINC code: MMs02612700

Type: Neutral
Formula: C₁₇H₁₈N₄

SMILES:

[nH]1nc(c(c1)-c1ncncc1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H18N4/c1-17(2,3)13-6-4-12(5-7-13)16-14(10-20-21-16)15-8-9-18-11-19-15/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)=82.5754 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -5.53372	SlogP: 3.8312	Reactive groups: 0

Topological Properties
Globularity: 0.0678171	Sterimol/B1: 2.12505	Sterimol/B2: 4.80843	Sterimol/B3: 4.97229
Sterimol/B4: 5.2252	Sterimol/L: 13.6235

Surface and Volume Properties
Accessible surface: 508.578	Positive charged surface: 336.71	Negative charged surface: 171.868	Volume: 281.875
Hydrophobic surface: 323.788	Hydrophilic surface: 184.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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.