MMsINC Database Search


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MMsINC code: MMs02384531

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

Oc1cc(C)c(cc1N=Nc1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C15H14N2O3/c1-9-7-13(14(18)8-10(9)2)17-16-12-5-3-11(4-6-12)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5181 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.83297	SlogP: 4.12264	Reactive groups: 0

Topological Properties
Globularity: 0.00620773	Sterimol/B1: 2.09604	Sterimol/B2: 2.19638	Sterimol/B3: 2.5872
Sterimol/B4: 6.81118	Sterimol/L: 16.7991

Surface and Volume Properties
Accessible surface: 513.583	Positive charged surface: 294.13	Negative charged surface: 219.453	Volume: 254.75
Hydrophobic surface: 372.064	Hydrophilic surface: 141.519

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02384533
NCID-ZINC04403027