MMsINC Database Search


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MMsINC code: MMs00175149

Type: Neutral
Formula: C₁₃H₁₈N₆

SMILES:

n1c(nc(nc1N(C)C)N(C)C)Nc1ccccc1

InChI:

InChI=1/C13H18N6/c1-18(2)12-15-11(16-13(17-12)19(3)4)14-10-8-6-5-7-9-10/h5-9H,1-4H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.4865 kcal/mol

Physical Properties
Molecular Weight: 258.329 g/mol	logS: -3.73056	SlogP: 1.7472	Reactive groups: 0

Topological Properties
Globularity: 0.0376938	Sterimol/B1: 1.99143	Sterimol/B2: 2.76801	Sterimol/B3: 2.89357
Sterimol/B4: 8.49211	Sterimol/L: 14.4476

Surface and Volume Properties
Accessible surface: 504.029	Positive charged surface: 420.655	Negative charged surface: 83.3735	Volume: 263
Hydrophobic surface: 442.062	Hydrophilic surface: 61.967

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.