MMsINC Database Search


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MMsINC code: MMs00334444

Type: Tautomer
Formula: C₁₂H₁₅N₃

SMILES:

n1ccccc1CNCc1n(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0413 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -0.27821	SlogP: 2.6019	Reactive groups: 0

Topological Properties
Globularity: 0.109813	Sterimol/B1: 2.03391	Sterimol/B2: 3.0476	Sterimol/B3: 3.58141
Sterimol/B4: 6.09022	Sterimol/L: 13.3118

Surface and Volume Properties
Accessible surface: 451.024	Positive charged surface: 322.06	Negative charged surface: 128.964	Volume: 215.25
Hydrophobic surface: 390.481	Hydrophilic surface: 60.543

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:

MMs00334443
ASINEX-ZINC04413654