MMsINC Database Search


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MMsINC code: MMs01749956

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n1c2nc3c(nc2n(CCC)c1-c1ccccc1)cccc3

InChI:

InChI=1/C18H16N4/c1-2-12-22-17(13-8-4-3-5-9-13)21-16-18(22)20-15-11-7-6-10-14(15)19-16/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1362 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -6.68655	SlogP: 4.3229	Reactive groups: 0

Topological Properties
Globularity: 0.0219719	Sterimol/B1: 2.11886	Sterimol/B2: 2.62427	Sterimol/B3: 3.093
Sterimol/B4: 8.74366	Sterimol/L: 16.0292

Surface and Volume Properties
Accessible surface: 528.127	Positive charged surface: 317.182	Negative charged surface: 210.945	Volume: 287.75
Hydrophobic surface: 443.49	Hydrophilic surface: 84.637

Pharmacophoric Properties
Hydrogen bond donors: 0	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.