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MMsINC code: MMs02318427

Type: Tautomer
Formula: C₁₂H₁₉N₃

SMILES:

N(CCCNC(=N)c1ccccc1)(C)C

InChI:

InChI=1/C12H19N3/c1-15(2)10-6-9-14-12(13)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0343 kcal/mol

Physical Properties
Molecular Weight: 205.305 g/mol	logS: -1.83143	SlogP: 1.55327	Reactive groups: 0

Topological Properties
Globularity: 0.0254181	Sterimol/B1: 2.97504	Sterimol/B2: 3.08608	Sterimol/B3: 3.17866
Sterimol/B4: 5.24221	Sterimol/L: 15.7724

Surface and Volume Properties
Accessible surface: 468.575	Positive charged surface: 349.124	Negative charged surface: 119.452	Volume: 229
Hydrophobic surface: 408.421	Hydrophilic surface: 60.154

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02318426
NCID-ZINC01685208