MMsINC Database Search


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MMsINC code: MMs00603768

Type: Neutral
Formula: C₁₃H₁₅N₃

SMILES:

n1c(nc(N(C)C)cc1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1649 kcal/mol

Physical Properties
Molecular Weight: 213.284 g/mol	logS: -3.52546	SlogP: 2.51802	Reactive groups: 0

Topological Properties
Globularity: 0.0170619	Sterimol/B1: 2.0522	Sterimol/B2: 2.51501	Sterimol/B3: 2.66947
Sterimol/B4: 8.19599	Sterimol/L: 13.3159

Surface and Volume Properties
Accessible surface: 454.011	Positive charged surface: 317.906	Negative charged surface: 130.794	Volume: 226.875
Hydrophobic surface: 428.247	Hydrophilic surface: 25.764

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.