MMsINC Database Search


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MMsINC code: MMs02225450

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

O1C(c2c(nccc2)C1=O)c1ccccc1

InChI:

InChI=1/C13H9NO2/c15-13-11-10(7-4-8-14-11)12(16-13)9-5-2-1-3-6-9/h1-8,12H/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7264 kcal/mol

Physical Properties
Molecular Weight: 211.22 g/mol	logS: -2.55169	SlogP: 2.4369	Reactive groups: 0

Topological Properties
Globularity: 0.165459	Sterimol/B1: 2.69157	Sterimol/B2: 3.86128	Sterimol/B3: 4.5293
Sterimol/B4: 5.30301	Sterimol/L: 11.9243

Surface and Volume Properties
Accessible surface: 401.374	Positive charged surface: 217.144	Negative charged surface: 184.23	Volume: 200.375
Hydrophobic surface: 310.997	Hydrophilic surface: 90.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.