MMsINC Database Search


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MMsINC code: MMs03217565

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

OC1C=Cc2c(ccc3ncccc23)C1O

InChI:

InChI=1/C13H11NO2/c15-12-6-4-8-9-2-1-7-14-11(9)5-3-10(8)13(12)16/h1-7,12-13,15-16H/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7542 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.17012	SlogP: 1.7514	Reactive groups: 0

Topological Properties
Globularity: 0.0863731	Sterimol/B1: 2.90623	Sterimol/B2: 3.36163	Sterimol/B3: 3.66261
Sterimol/B4: 5.86663	Sterimol/L: 11.9585

Surface and Volume Properties
Accessible surface: 399.72	Positive charged surface: 254.207	Negative charged surface: 139.977	Volume: 202.125
Hydrophobic surface: 274.004	Hydrophilic surface: 125.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.