MMsINC Database Search


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MMsINC code: MMs00597258

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

Oc1c2nc(ccc2c(cc1C)C)C=O

InChI:

InChI=1/C12H11NO2/c1-7-5-8(2)12(15)11-10(7)4-3-9(6-14)13-11/h3-6,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9853 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.40489	SlogP: 2.36974	Reactive groups: 1

Topological Properties
Globularity: 0.0228734	Sterimol/B1: 1.969	Sterimol/B2: 2.37421	Sterimol/B3: 2.50076
Sterimol/B4: 7.43892	Sterimol/L: 11.956

Surface and Volume Properties
Accessible surface: 402.583	Positive charged surface: 244.297	Negative charged surface: 152.976	Volume: 194.375
Hydrophobic surface: 272.461	Hydrophilic surface: 130.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.