MMsINC Database Search


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MMsINC code: MMs00442647

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O(Cc1cccnc1)c1cc(ccc1)C=O

InChI:

InChI=1/C13H11NO2/c15-9-11-3-1-5-13(7-11)16-10-12-4-2-6-14-8-12/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8114 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -1.95113	SlogP: 2.7395	Reactive groups: 1

Topological Properties
Globularity: 0.0627956	Sterimol/B1: 2.5171	Sterimol/B2: 3.38344	Sterimol/B3: 3.84748
Sterimol/B4: 5.92784	Sterimol/L: 14.9264

Surface and Volume Properties
Accessible surface: 437.252	Positive charged surface: 280.6	Negative charged surface: 156.651	Volume: 211.625
Hydrophobic surface: 348.981	Hydrophilic surface: 88.271

Pharmacophoric Properties
Hydrogen bond donors: 0	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.