MMsINC Database Search


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MMsINC code: MMs00405843

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

[nH]1c2c(nc1CC(N)c1cccnc1)cccc2

InChI:

InChI=1/C14H14N4/c15-11(10-4-3-7-16-9-10)8-14-17-12-5-1-2-6-13(12)18-14/h1-7,9,11H,8,15H2,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2889 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -1.87255	SlogP: 2.29587	Reactive groups: 0

Topological Properties
Globularity: 0.0389126	Sterimol/B1: 3.06208	Sterimol/B2: 3.37365	Sterimol/B3: 3.69333
Sterimol/B4: 4.37882	Sterimol/L: 15.9354

Surface and Volume Properties
Accessible surface: 472.241	Positive charged surface: 307.739	Negative charged surface: 164.502	Volume: 236.875
Hydrophobic surface: 370.935	Hydrophilic surface: 101.306

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00405844
ASINEX-ZINC04937170