MMsINC Database Search


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MMsINC code: MMs03801799

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

Oc1ccc(NNc2ccccc2C(O)=O)cc1

InChI:

InChI=1/C13H12N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,14-16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8651 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.12837	SlogP: 2.5294	Reactive groups: 0

Topological Properties
Globularity: 0.00263717	Sterimol/B1: 2.12779	Sterimol/B2: 2.33261	Sterimol/B3: 3.48504
Sterimol/B4: 6.33536	Sterimol/L: 14.6121

Surface and Volume Properties
Accessible surface: 461.207	Positive charged surface: 256.746	Negative charged surface: 204.461	Volume: 225.5
Hydrophobic surface: 311.133	Hydrophilic surface: 150.074

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03801800
PUBCHEM-ZINC06567832