MMsINC Database Search


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MMsINC code: MMs00141364

Type: Tautomer
Formula: C₁₄H₁₇N₃

SMILES:

n1ccccc1NCc1ccc(N(C)C)cc1

InChI:

InChI=1/C14H17N3/c1-17(2)13-8-6-12(7-9-13)11-16-14-5-3-4-10-15-14/h3-10H,11H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7423 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -1.92977	SlogP: 3.0261	Reactive groups: 0

Topological Properties
Globularity: 0.0563617	Sterimol/B1: 2.35519	Sterimol/B2: 3.52204	Sterimol/B3: 3.74672
Sterimol/B4: 4.89215	Sterimol/L: 16.2432

Surface and Volume Properties
Accessible surface: 487.126	Positive charged surface: 358.442	Negative charged surface: 128.683	Volume: 244.375
Hydrophobic surface: 438.987	Hydrophilic surface: 48.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00141363
ASINEX-ZINC00617335