MMsINC Database Search


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MMsINC code: MMs01741797

Type: Tautomer
Formula: C₁₇H₁₃N₃O₃

SMILES:

OC(=O)\C=C/C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C17H13N3O3/c21-16(7-8-17(22)23)18-13-5-3-4-12(10-13)14-11-20-9-2-1-6-15(20)19-14/h1-11H,(H,18,21)(H,22,23)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7621 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -3.71465	SlogP: 2.6269	Reactive groups: 0

Topological Properties
Globularity: 0.0515936	Sterimol/B1: 2.79851	Sterimol/B2: 3.13868	Sterimol/B3: 4.10063
Sterimol/B4: 8.38393	Sterimol/L: 16.111

Surface and Volume Properties
Accessible surface: 543.816	Positive charged surface: 293.085	Negative charged surface: 250.73	Volume: 283.375
Hydrophobic surface: 391.372	Hydrophilic surface: 152.444

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

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Parent related molecule:

MMs01741796
IBS-ZINC00502299