MMsINC Database Search


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MMsINC code: MMs00069483

Type: Tautomer
Formula: C₁₃H₁₇N₃

SMILES:

n1c2c(n(c1)CN1CCCCC1)cccc2

InChI:

InChI=1/C13H17N3/c1-4-8-15(9-5-1)11-16-10-14-12-6-2-3-7-13(12)16/h2-3,6-7,10H,1,4-5,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2369 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -2.05613	SlogP: 2.7461	Reactive groups: 0

Topological Properties
Globularity: 0.109546	Sterimol/B1: 2.85771	Sterimol/B2: 3.33372	Sterimol/B3: 3.3783
Sterimol/B4: 6.05817	Sterimol/L: 12.6058

Surface and Volume Properties
Accessible surface: 434.849	Positive charged surface: 317.474	Negative charged surface: 117.375	Volume: 223.125
Hydrophobic surface: 397.216	Hydrophilic surface: 37.633

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00069482
ASINEX-ZINC00073682