MMsINC Database Search


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MMsINC code: MMs01178129

Type: Neutral
Formula: C₁₃H₁₇N₃

SMILES:

[nH]1cnc(C)c1CNC(C)c1ccccc1

InChI:

InChI=1/C13H17N3/c1-10(12-6-4-3-5-7-12)14-8-13-11(2)15-9-16-13/h3-7,9-10,14H,8H2,1-2H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1401 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -2.29102	SlogP: 2.93082	Reactive groups: 0

Topological Properties
Globularity: 0.160286	Sterimol/B1: 2.90865	Sterimol/B2: 2.98396	Sterimol/B3: 4.76153
Sterimol/B4: 5.63666	Sterimol/L: 13.0883

Surface and Volume Properties
Accessible surface: 461.51	Positive charged surface: 312.1	Negative charged surface: 149.41	Volume: 231
Hydrophobic surface: 382.946	Hydrophilic surface: 78.564

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01178131
COMGENEX-ZINC06675788