MMsINC Database Search


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MMsINC code: MMs00328802

Type: Tautomer
Formula: C₁₂H₁₅N₃

SMILES:

[nH]1nc(C)c(C(N)c2ccccc2)c1C

InChI:

InChI=1/C12H15N3/c1-8-11(9(2)15-14-8)12(13)10-6-4-3-5-7-10/h3-7,12H,13H2,1-2H3,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2664 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -1.88052	SlogP: 2.17014	Reactive groups: 0

Topological Properties
Globularity: 0.171806	Sterimol/B1: 3.40437	Sterimol/B2: 3.66806	Sterimol/B3: 3.99159
Sterimol/B4: 5.36955	Sterimol/L: 12.053

Surface and Volume Properties
Accessible surface: 400.719	Positive charged surface: 261.246	Negative charged surface: 139.472	Volume: 208.5
Hydrophobic surface: 296.332	Hydrophilic surface: 104.387

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00328801
ASINEX-ZINC04384222