MMsINC Database Search


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MMsINC code: MMs02175566

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1ccccc1

InChI:

InChI=1/C15H11NO/c17-15-13(10-11-6-2-1-3-7-11)12-8-4-5-9-14(12)16-15/h1-10H,(H,16,17)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2251 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -3.99268	SlogP: 3.1793	Reactive groups: 0

Topological Properties
Globularity: 0.0694313	Sterimol/B1: 2.98323	Sterimol/B2: 3.07952	Sterimol/B3: 3.72421
Sterimol/B4: 6.25088	Sterimol/L: 12.0858

Surface and Volume Properties
Accessible surface: 423.04	Positive charged surface: 233.964	Negative charged surface: 189.076	Volume: 219.375
Hydrophobic surface: 342.182	Hydrophilic surface: 80.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.