MMsINC Database Search


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MMsINC code: MMs00094688

Type: Tautomer
Formula: C₁₅H₁₅N₃O₂

SMILES:

O(CC)c1ccc(cc1)\C=N/NC(=O)c1ncccc1

InChI:

InChI=1/C15H15N3O2/c1-2-20-13-8-6-12(7-9-13)11-17-18-15(19)14-5-3-4-10-16-14/h3-11H,2H2,1H3,(H,18,19)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.113 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.81052	SlogP: 2.2442	Reactive groups: 0

Topological Properties
Globularity: 0.0246703	Sterimol/B1: 2.71464	Sterimol/B2: 2.85298	Sterimol/B3: 2.98235
Sterimol/B4: 7.71504	Sterimol/L: 16.3066

Surface and Volume Properties
Accessible surface: 527.817	Positive charged surface: 339.406	Negative charged surface: 188.411	Volume: 262.25
Hydrophobic surface: 397.861	Hydrophilic surface: 129.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00094687
ASINEX-ZINC00227891