MMsINC Database Search


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MMsINC code: MMs03106736

Type: Neutral
Formula: C₁₃H₁₅N₃

SMILES:

n1cnc(N(C)C)cc1-c1ccccc1C

InChI:

InChI=1/C13H15N3/c1-10-6-4-5-7-11(10)12-8-13(16(2)3)15-9-14-12/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0146 kcal/mol

Physical Properties
Molecular Weight: 213.284 g/mol	logS: -3.39551	SlogP: 2.51802	Reactive groups: 0

Topological Properties
Globularity: 0.0679538	Sterimol/B1: 2.55127	Sterimol/B2: 2.75907	Sterimol/B3: 3.90781
Sterimol/B4: 6.43117	Sterimol/L: 13.2478

Surface and Volume Properties
Accessible surface: 449.151	Positive charged surface: 333.142	Negative charged surface: 112.108	Volume: 226.75
Hydrophobic surface: 395.839	Hydrophilic surface: 53.312

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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Ions/Tautomers related molecules: no related molecules available.