MMsINC Database Search


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MMsINC code: MMs00239206

Type: Neutral
Formula: C₁₄H₁₈N₅+

SMILES:

[NH+]1(CCN(CC1)c1ncccn1)Cc1ncccc1

InChI:

InChI=1/C14H17N5/c1-2-5-15-13(4-1)12-18-8-10-19(11-9-18)14-16-6-3-7-17-14/h1-7H,8-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5458 kcal/mol

Physical Properties
Molecular Weight: 256.333 g/mol	logS: -1.50191	SlogP: 0.0431	Reactive groups: 0

Topological Properties
Globularity: 0.0739769	Sterimol/B1: 3.0457	Sterimol/B2: 3.4731	Sterimol/B3: 4.07008
Sterimol/B4: 4.17225	Sterimol/L: 16.5791

Surface and Volume Properties
Accessible surface: 508.64	Positive charged surface: 418.472	Negative charged surface: 90.1677	Volume: 260.75
Hydrophobic surface: 452.107	Hydrophilic surface: 56.533

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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Ions/Tautomers related molecules

MMs00239207
ASINEX-ZINC01338793