MMsINC Database Search


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MMsINC code: MMs00834582

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

O=C(c1ccccc1)c1[nH]c2c(c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7164 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -3.90051	SlogP: 3.3989	Reactive groups: 0

Topological Properties
Globularity: 0.0152595	Sterimol/B1: 2.54316	Sterimol/B2: 2.61492	Sterimol/B3: 2.96071
Sterimol/B4: 5.55777	Sterimol/L: 14.2707

Surface and Volume Properties
Accessible surface: 443.754	Positive charged surface: 218.716	Negative charged surface: 219.372	Volume: 219.25
Hydrophobic surface: 391.463	Hydrophilic surface: 52.291

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.