MMsINC Database Search


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MMsINC code: MMs00365317

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

OC(=O)\C=C/C(=O)NCc1cccnc1

InChI:

InChI=1/C10H10N2O3/c13-9(3-4-10(14)15)12-7-8-2-1-5-11-6-8/h1-6H,7H2,(H,12,13)(H,14,15)/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8066 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -0.77453	SlogP: 0.605	Reactive groups: 0

Topological Properties
Globularity: 0.0679185	Sterimol/B1: 2.19039	Sterimol/B2: 2.57408	Sterimol/B3: 3.90746
Sterimol/B4: 4.19567	Sterimol/L: 14.6347

Surface and Volume Properties
Accessible surface: 417.537	Positive charged surface: 270.529	Negative charged surface: 147.008	Volume: 187.5
Hydrophobic surface: 265.566	Hydrophilic surface: 151.971

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: no related molecules available.