MMsINC Database Search


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MMsINC code: MMs02258097

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

N(=NN(N=Nc1ccc(cc1)C)CC)c1ccc(cc1)C

InChI:

InChI=1/C16H19N5/c1-4-21(19-17-15-9-5-13(2)6-10-15)20-18-16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3/b19-17+,20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8283 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.29537	SlogP: 5.32294	Reactive groups: 0

Topological Properties
Globularity: 0.0131484	Sterimol/B1: 2.04223	Sterimol/B2: 2.56533	Sterimol/B3: 3.40555
Sterimol/B4: 7.49971	Sterimol/L: 18.9305

Surface and Volume Properties
Accessible surface: 587.087	Positive charged surface: 352.724	Negative charged surface: 234.363	Volume: 293.75
Hydrophobic surface: 563.509	Hydrophilic surface: 23.578

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.