MMsINC Database Search


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MMsINC code: MMs02621997

Type: Tautomer
Formula: C₁₆H₁₅N₃O₃

SMILES:

Oc1ccccc1C(=O)NN\C(=C/C(=O)c1cccnc1)\C

InChI:

InChI=1/C16H15N3O3/c1-11(9-15(21)12-5-4-8-17-10-12)18-19-16(22)13-6-2-3-7-14(13)20/h2-10,18,20H,1H3,(H,19,22)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.636 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.28619	SlogP: 1.8083	Reactive groups: 1

Topological Properties
Globularity: 0.00588235	Sterimol/B1: 2.18191	Sterimol/B2: 2.29568	Sterimol/B3: 2.4992
Sterimol/B4: 8.79027	Sterimol/L: 16.2123

Surface and Volume Properties
Accessible surface: 532.617	Positive charged surface: 312.727	Negative charged surface: 219.89	Volume: 277.625
Hydrophobic surface: 394.991	Hydrophilic surface: 137.626

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02621996
PHARMEK-ZINC01786568