MMsINC Database Search


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MMsINC code: MMs01877783

Type: Neutral
Formula: C₁₈H₁₈N₆O₂

SMILES:

O=[N+]([O-])c1c(nc(nc1N)NCc1ccccc1)NCc1ccccc1

InChI:

InChI=1/C18H18N6O2/c19-16-15(24(25)26)17(20-11-13-7-3-1-4-8-13)23-18(22-16)21-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H4,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2247 kcal/mol

Physical Properties
Molecular Weight: 350.382 g/mol	logS: -5.15183	SlogP: 3.724	Reactive groups: 0

Topological Properties
Globularity: 0.0638265	Sterimol/B1: 2.55548	Sterimol/B2: 3.61765	Sterimol/B3: 3.61807
Sterimol/B4: 8.43629	Sterimol/L: 17.9683

Surface and Volume Properties
Accessible surface: 637.763	Positive charged surface: 368.782	Negative charged surface: 268.981	Volume: 329.5
Hydrophobic surface: 432.701	Hydrophilic surface: 205.062

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.