MMsINC Database Search


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MMsINC code: MMs00320991

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O=C1N(N=C(CC1)C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C12H12N2O3/c1-8-2-7-11(15)14(13-8)10-5-3-9(4-6-10)12(16)17/h3-6H,2,7H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9008 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -1.90846	SlogP: 1.8875	Reactive groups: 0

Topological Properties
Globularity: 0.0587724	Sterimol/B1: 2.39554	Sterimol/B2: 2.49297	Sterimol/B3: 3.85419
Sterimol/B4: 5.96156	Sterimol/L: 13.8415

Surface and Volume Properties
Accessible surface: 445.291	Positive charged surface: 268.963	Negative charged surface: 176.328	Volume: 215.25
Hydrophobic surface: 304.382	Hydrophilic surface: 140.909

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00320992
ASINEX-ZINC04231708