MMsINC Database Search


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MMsINC code: MMs01301095

Type: Neutral
Formula: C₁₈H₁₅N₄+

SMILES:

[n+]12nc(N)c3c(cccc3)c1nc(cc2-c1ccccc1)C

InChI:

InChI=1/C18H15N4/c1-12-11-16(13-7-3-2-4-8-13)22-18(20-12)15-10-6-5-9-14(15)17(19)21-22/h2-11H,1H3,(H2,19,21)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.689 kcal/mol

Physical Properties
Molecular Weight: 287.346 g/mol	logS: -6.02039	SlogP: 2.92612	Reactive groups: 0

Topological Properties
Globularity: 0.0157866	Sterimol/B1: 1.969	Sterimol/B2: 2.43875	Sterimol/B3: 2.74371
Sterimol/B4: 9.53007	Sterimol/L: 14.4586

Surface and Volume Properties
Accessible surface: 516.479	Positive charged surface: 295.424	Negative charged surface: 204.547	Volume: 281.75
Hydrophobic surface: 429.798	Hydrophilic surface: 86.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.