MMsINC Database Search


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MMsINC code: MMs02758243

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1cnc(NC(CC)C)cc1-c1ccccc1

InChI:

InChI=1/C14H17N3/c1-3-11(2)17-14-9-13(15-10-16-14)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,15,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3966 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -3.64683	SlogP: 3.354	Reactive groups: 0

Topological Properties
Globularity: 0.0902518	Sterimol/B1: 2.09682	Sterimol/B2: 4.24266	Sterimol/B3: 5.52474
Sterimol/B4: 6.07454	Sterimol/L: 13.9601

Surface and Volume Properties
Accessible surface: 477.819	Positive charged surface: 308.246	Negative charged surface: 163.831	Volume: 240.25
Hydrophobic surface: 353.167	Hydrophilic surface: 124.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.