MMsINC Database Search


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MMsINC code: MMs01741796

Type: Neutral
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)=54.3931 kcal/mol

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

Topological Properties
Globularity: 0.0091598	Sterimol/B1: 2.24272	Sterimol/B2: 2.48561	Sterimol/B3: 2.76268
Sterimol/B4: 9.10767	Sterimol/L: 17.0982

Surface and Volume Properties
Accessible surface: 559.498	Positive charged surface: 292.145	Negative charged surface: 267.353	Volume: 282.125
Hydrophobic surface: 382.493	Hydrophilic surface: 177.005

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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Ions/Tautomers related molecules

MMs01741797
IBS-ZINC00502299