MMsINC Database Search


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MMsINC code: MMs03553225

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

Oc1ccccc1C(=O)NC(=O)\C=C/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H13N3O3/c21-14-8-4-1-5-11(14)17(23)20-16(22)10-9-15-18-12-6-2-3-7-13(12)19-15/h1-10,21H,(H,18,19)(H,20,22,23)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.882 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -4.08161	SlogP: 2.2383	Reactive groups: 0

Topological Properties
Globularity: 0.0125333	Sterimol/B1: 2.097	Sterimol/B2: 3.36425	Sterimol/B3: 4.58859
Sterimol/B4: 5.62027	Sterimol/L: 17.0001

Surface and Volume Properties
Accessible surface: 541.603	Positive charged surface: 308.444	Negative charged surface: 233.158	Volume: 280.5
Hydrophobic surface: 415.7	Hydrophilic surface: 125.903

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

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Ions/Tautomers related molecules: no related molecules available.