MMsINC Database Search


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MMsINC code: MMs01904425

Type: Neutral
Formula: C₁₅H₁₈N₄

SMILES:

n1c(cc(nc1N\N=C(/CC)\c1ccccc1)C)C

InChI:

InChI=1/C15H18N4/c1-4-14(13-8-6-5-7-9-13)18-19-15-16-11(2)10-12(3)17-15/h5-10H,4H2,1-3H3,(H,16,17,19)/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3512 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -3.64622	SlogP: 3.31964	Reactive groups: 0

Topological Properties
Globularity: 0.0513832	Sterimol/B1: 2.29789	Sterimol/B2: 2.40685	Sterimol/B3: 3.84995
Sterimol/B4: 8.02184	Sterimol/L: 13.5727

Surface and Volume Properties
Accessible surface: 529.85	Positive charged surface: 340.499	Negative charged surface: 189.351	Volume: 266.25
Hydrophobic surface: 462.486	Hydrophilic surface: 67.364

Pharmacophoric Properties
Hydrogen bond donors: 1	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.