MMsINC Database Search


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MMsINC code: MMs00077609

Type: Neutral
Formula: C₁₄H₁₆N₄

SMILES:

[nH]1c2c(ncnc2N(CC)CC)c2c1cccc2

InChI:

InChI=1/C14H16N4/c1-3-18(4-2)14-13-12(15-9-16-14)10-7-5-6-8-11(10)17-13/h5-9,17H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.497 kcal/mol

Physical Properties
Molecular Weight: 240.31 g/mol	logS: -3.28621	SlogP: 2.9573	Reactive groups: 0

Topological Properties
Globularity: 0.147475	Sterimol/B1: 2.3963	Sterimol/B2: 3.04659	Sterimol/B3: 6.04905
Sterimol/B4: 6.73473	Sterimol/L: 13.453

Surface and Volume Properties
Accessible surface: 469.579	Positive charged surface: 321.47	Negative charged surface: 142.74	Volume: 241.375
Hydrophobic surface: 345.522	Hydrophilic surface: 124.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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.