MMsINC Database Search


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MMsINC code: MMs00120906

Type: Tautomer
Formula: C₁₃H₁₃N₃

SMILES:

[nH]1c2cc(ccc2nc1C(=C(C)C)C#N)C

InChI:

InChI=1/C13H13N3/c1-8(2)10(7-14)13-15-11-5-4-9(3)6-12(11)16-13/h4-6H,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3583 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -3.62787	SlogP: 3.1883	Reactive groups: 0

Topological Properties
Globularity: 0.0151903	Sterimol/B1: 2.50901	Sterimol/B2: 2.52012	Sterimol/B3: 4.63861
Sterimol/B4: 4.74138	Sterimol/L: 13.8843

Surface and Volume Properties
Accessible surface: 438.836	Positive charged surface: 262.343	Negative charged surface: 176.493	Volume: 217.75
Hydrophobic surface: 345.834	Hydrophilic surface: 93.002

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00120905
ASINEX-ZINC00340098