MMsINC Database Search


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MMsINC code: MMs01748972

Type: Neutral
Formula: C₁₈H₁₈N₆

SMILES:

n1c-2n(nc1C1CCCCC1)C=Nc1n(ncc1-2)-c1ccccc1

InChI:

InChI=1/C18H18N6/c1-3-7-13(8-4-1)16-21-18-15-11-20-24(14-9-5-2-6-10-14)17(15)19-12-23(18)22-16/h2,5-6,9-13H,1,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.197 kcal/mol

Physical Properties
Molecular Weight: 318.384 g/mol	logS: -5.42439	SlogP: 3.7	Reactive groups: 0

Topological Properties
Globularity: 0.0357751	Sterimol/B1: 3.34173	Sterimol/B2: 3.44747	Sterimol/B3: 3.79393
Sterimol/B4: 5.3532	Sterimol/L: 18.836

Surface and Volume Properties
Accessible surface: 577.74	Positive charged surface: 386.304	Negative charged surface: 191.436	Volume: 305.75
Hydrophobic surface: 503.108	Hydrophilic surface: 74.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.