MMsINC Database Search


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MMsINC code: MMs02566246

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

OC(=O)c1ccc(N\C=C(/C(=O)NCCO)\C#N)cc1

InChI:

InChI=1/C13H13N3O4/c14-7-10(12(18)15-5-6-17)8-16-11-3-1-9(2-4-11)13(19)20/h1-4,8,16-17H,5-6H2,(H,15,18)(H,19,20)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3696 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -1.7803	SlogP: 0.312684	Reactive groups: 0

Topological Properties
Globularity: 0.00903231	Sterimol/B1: 2.40868	Sterimol/B2: 2.45619	Sterimol/B3: 2.88335
Sterimol/B4: 7.02046	Sterimol/L: 17.669

Surface and Volume Properties
Accessible surface: 513.677	Positive charged surface: 305.834	Negative charged surface: 207.842	Volume: 248.875
Hydrophobic surface: 256.996	Hydrophilic surface: 256.681

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02566247
OTAVA-ZINC01913436