MMsINC Database Search


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MMsINC code: MMs01858621

Type: Neutral
Formula: C₁₅H₁₈N₄

SMILES:

[nH]1c2c(ncnc2NCCCCC)c2c1cccc2

InChI:

InChI=1/C15H18N4/c1-2-3-6-9-16-15-14-13(17-10-18-15)11-7-4-5-8-12(11)19-14/h4-5,7-8,10,19H,2-3,6,9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4257 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -4.06026	SlogP: 3.7132	Reactive groups: 0

Topological Properties
Globularity: 0.010905	Sterimol/B1: 2.37519	Sterimol/B2: 2.37527	Sterimol/B3: 4.13408
Sterimol/B4: 5.91112	Sterimol/L: 17.9959

Surface and Volume Properties
Accessible surface: 527.866	Positive charged surface: 371.489	Negative charged surface: 150.696	Volume: 263
Hydrophobic surface: 399.246	Hydrophilic surface: 128.62

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.