MMsINC Database Search


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MMsINC code: MMs00410943

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

OC(=O)\C=C/C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C17H13N3O3/c21-16(8-9-17(22)23)18-13-6-4-12(5-7-13)14-11-20-10-2-1-3-15(20)19-14/h1-11H,(H,18,21)(H,22,23)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0582 kcal/mol

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

Topological Properties
Globularity: 0.0343629	Sterimol/B1: 2.84475	Sterimol/B2: 3.06801	Sterimol/B3: 3.59647
Sterimol/B4: 5.58891	Sterimol/L: 18.2115

Surface and Volume Properties
Accessible surface: 554.438	Positive charged surface: 299.846	Negative charged surface: 254.592	Volume: 281.875
Hydrophobic surface: 397.89	Hydrophilic surface: 156.548

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

MMs00410944
ASINEX-ZINC04949842