MMsINC Database Search


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MMsINC code: MMs00056505

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O=C1N(NC2=C1CCCC2)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H14N2O3/c17-13-11-6-1-2-7-12(11)15-16(13)10-5-3-4-9(8-10)14(18)19/h3-5,8,15H,1-2,6-7H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7701 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.50714	SlogP: 2.0641	Reactive groups: 0

Topological Properties
Globularity: 0.0182651	Sterimol/B1: 2.48879	Sterimol/B2: 2.90304	Sterimol/B3: 2.99797
Sterimol/B4: 6.41047	Sterimol/L: 14.829

Surface and Volume Properties
Accessible surface: 465.979	Positive charged surface: 285.962	Negative charged surface: 180.017	Volume: 239.375
Hydrophobic surface: 317.58	Hydrophilic surface: 148.399

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00056506
APOLLO-ZINC03884296