MMsINC Database Search


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MMsINC code: MMs02601354

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

O=C1c2c3c(cccc3ccc2)C(=O)C1N

InChI:

InChI=1/C13H9NO2/c14-11-12(15)8-5-1-3-7-4-2-6-9(10(7)8)13(11)16/h1-6,11H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2034 kcal/mol

Physical Properties
Molecular Weight: 211.22 g/mol	logS: -3.71278	SlogP: 1.5461	Reactive groups: 0

Topological Properties
Globularity: 0.103489	Sterimol/B1: 2.64449	Sterimol/B2: 2.90097	Sterimol/B3: 3.32803
Sterimol/B4: 7.24993	Sterimol/L: 10.1094

Surface and Volume Properties
Accessible surface: 383.957	Positive charged surface: 191.712	Negative charged surface: 183.941	Volume: 194.375
Hydrophobic surface: 249.837	Hydrophilic surface: 134.12

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.