MMsINC Database Search


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MMsINC code: MMs03328151

Type: Ionized
Formula: C₁₅H₁₈N₅+

SMILES:

[NH+](CCc1nc(-n2ccnc2)c2c(n1)cccc2)(C)C

InChI:

InChI=1/C15H17N5/c1-19(2)9-7-14-17-13-6-4-3-5-12(13)15(18-14)20-10-8-16-11-20/h3-6,8,10-11H,7,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.782 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -2.50812	SlogP: 0.50247	Reactive groups: 0

Topological Properties
Globularity: 0.0513986	Sterimol/B1: 2.43834	Sterimol/B2: 4.34198	Sterimol/B3: 5.11436
Sterimol/B4: 7.25448	Sterimol/L: 14.06

Surface and Volume Properties
Accessible surface: 524.527	Positive charged surface: 400.443	Negative charged surface: 119.149	Volume: 275.125
Hydrophobic surface: 393.638	Hydrophilic surface: 130.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs03328150
PUBCHEM-ZINC05625552