MMsINC Database Search


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MMsINC code: MMs00000105

Type: Tautomer
Formula: C₁₃H₁₁N₃

SMILES:

n1c2n(cc1-c1ccc(cc1)C)C=CC=N2

InChI:

InChI=1/C13H11N3/c1-10-3-5-11(6-4-10)12-9-16-8-2-7-14-13(16)15-12/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7161 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.9322	SlogP: 3.04512	Reactive groups: 0

Topological Properties
Globularity: 0.00432074	Sterimol/B1: 2.10332	Sterimol/B2: 2.51227	Sterimol/B3: 3.6282
Sterimol/B4: 3.7402	Sterimol/L: 14.6338

Surface and Volume Properties
Accessible surface: 430.928	Positive charged surface: 249.593	Negative charged surface: 181.335	Volume: 210.5
Hydrophobic surface: 341.239	Hydrophilic surface: 89.689

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

search links for this molecule:

Parent related molecule:

MMs00000104
ACDBLOCKS-ZINC00136440