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MMsINC code: MMs02495748

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O=C1N(Cc2c3c([nH]c2)cccc3)C(CC1)C(O)=O

InChI:

InChI=1/C14H14N2O3/c17-13-6-5-12(14(18)19)16(13)8-9-7-15-11-4-2-1-3-10(9)11/h1-4,7,12,15H,5-6,8H2,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0896 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -1.94329	SlogP: 2.0099	Reactive groups: 0

Topological Properties
Globularity: 0.169855	Sterimol/B1: 2.77465	Sterimol/B2: 3.49585	Sterimol/B3: 4.10473
Sterimol/B4: 6.70725	Sterimol/L: 11.9171

Surface and Volume Properties
Accessible surface: 456.905	Positive charged surface: 268.717	Negative charged surface: 184.166	Volume: 238.375
Hydrophobic surface: 290.558	Hydrophilic surface: 166.347

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02495749
NCID-ZINC05759919