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MMsINC code: MMs00565303

Type: Tautomer
Formula: C₁₇H₁₇N₃O₃

SMILES:

O=C1/C(=C(/O)\C)/C(N(CCc2nc[nH]c2)C1=O)c1ccccc1

InChI:

InChI=1/C17H17N3O3/c1-11(21)14-15(12-5-3-2-4-6-12)20(17(23)16(14)22)8-7-13-9-18-10-19-13/h2-6,9-10,15,21H,7-8H2,1H3,(H,18,19)/b14-11-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0898 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.68857	SlogP: 2.03227	Reactive groups: 1

Topological Properties
Globularity: 0.142531	Sterimol/B1: 2.43426	Sterimol/B2: 4.50214	Sterimol/B3: 5.86177
Sterimol/B4: 6.51535	Sterimol/L: 14.5674

Surface and Volume Properties
Accessible surface: 546.695	Positive charged surface: 340.127	Negative charged surface: 206.568	Volume: 293.625
Hydrophobic surface: 361.396	Hydrophilic surface: 185.299

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00565300
CHEMBLOCK-ZINC04625501