MMsINC Database Search


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MMsINC code: MMs00541250

Type: Neutral
Formula: C₁₅H₁₉N₆+

SMILES:

[NH2+](CCc1ccccc1)CCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C15H18N6/c16-14-13-15(19-10-18-14)21(11-20-13)9-8-17-7-6-12-4-2-1-3-5-12/h1-5,10-11,17H,6-9H2,(H2,16,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1256 kcal/mol

Physical Properties
Molecular Weight: 283.359 g/mol	logS: -2.97001	SlogP: 0.48097	Reactive groups: 0

Topological Properties
Globularity: 0.0494656	Sterimol/B1: 2.61993	Sterimol/B2: 3.33241	Sterimol/B3: 4.22409
Sterimol/B4: 5.75962	Sterimol/L: 17.4784

Surface and Volume Properties
Accessible surface: 562.322	Positive charged surface: 420.949	Negative charged surface: 141.373	Volume: 284
Hydrophobic surface: 374.169	Hydrophilic surface: 188.153

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs00541251
CHEMBLOCK-ZINC03999871