MMsINC Database Search


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MMsINC code: MMs00135124

Type: Neutral
Formula: C₁₆H₁₈N₆

SMILES:

n1c(nc(nc1NCc1ccccc1)-n1nc(cc1C)C)C

InChI:

InChI=1/C16H18N6/c1-11-9-12(2)22(21-11)16-19-13(3)18-15(20-16)17-10-14-7-5-4-6-8-14/h4-9H,10H2,1-3H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0055 kcal/mol

Physical Properties
Molecular Weight: 294.362 g/mol	logS: -3.99102	SlogP: 2.86106	Reactive groups: 0

Topological Properties
Globularity: 0.0439278	Sterimol/B1: 2.10203	Sterimol/B2: 3.61747	Sterimol/B3: 3.61821
Sterimol/B4: 9.62527	Sterimol/L: 16.4039

Surface and Volume Properties
Accessible surface: 581.852	Positive charged surface: 373.434	Negative charged surface: 208.418	Volume: 294
Hydrophobic surface: 486.456	Hydrophilic surface: 95.396

Pharmacophoric Properties
Hydrogen bond donors: 1	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.