MMsINC Database Search


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MMsINC code: MMs02438063

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

O1C(c2nc3c(cc2C1=O)cccc3)C

InChI:

InChI=1/C12H9NO2/c1-7-11-9(12(14)15-7)6-8-4-2-3-5-10(8)13-11/h2-7H,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1899 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.95768	SlogP: 2.5617	Reactive groups: 0

Topological Properties
Globularity: 0.0379196	Sterimol/B1: 2.45839	Sterimol/B2: 2.88206	Sterimol/B3: 3.56673
Sterimol/B4: 6.06518	Sterimol/L: 12.015

Surface and Volume Properties
Accessible surface: 389.143	Positive charged surface: 217.185	Negative charged surface: 166.839	Volume: 187.25
Hydrophobic surface: 278.39	Hydrophilic surface: 110.753

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.