MMsINC Database Search


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MMsINC code: MMs01535820

Type: Tautomer
Formula: C₁₂H₁₅N₃

SMILES:

n1n(cc(c1)CNC)Cc1ccccc1

InChI:

InChI=1/C12H15N3/c1-13-7-12-8-14-15(10-12)9-11-5-3-2-4-6-11/h2-6,8,10,13H,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2705 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -1.22333	SlogP: 2.1836	Reactive groups: 0

Topological Properties
Globularity: 0.0991919	Sterimol/B1: 3.1898	Sterimol/B2: 3.20369	Sterimol/B3: 4.17668
Sterimol/B4: 4.73293	Sterimol/L: 13.6904

Surface and Volume Properties
Accessible surface: 452.877	Positive charged surface: 338.693	Negative charged surface: 114.183	Volume: 215
Hydrophobic surface: 389.576	Hydrophilic surface: 63.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01535819
ENAMINE-ZINC04218791