MMsINC Database Search


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MMsINC code: MMs03168963

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

[nH]1c2ncnc(N)c2nc1-c1ccc(cc1)CCC(C)C

InChI:

InChI=1/C16H19N5/c1-10(2)3-4-11-5-7-12(8-6-11)15-20-13-14(17)18-9-19-16(13)21-15/h5-10H,3-4H2,1-2H3,(H3,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1507 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -6.72454	SlogP: 3.19067	Reactive groups: 0

Topological Properties
Globularity: 0.0334077	Sterimol/B1: 2.57296	Sterimol/B2: 3.16526	Sterimol/B3: 4.12962
Sterimol/B4: 5.0749	Sterimol/L: 17.9332

Surface and Volume Properties
Accessible surface: 550.299	Positive charged surface: 390.135	Negative charged surface: 160.164	Volume: 282.125
Hydrophobic surface: 336.328	Hydrophilic surface: 213.971

Pharmacophoric Properties
Hydrogen bond donors: 4	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.