MMsINC Database Search


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MMsINC code: MMs00020890

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

O(C(=O)c1cccnc1)c1ccccc1

InChI:

InChI=1/C12H9NO2/c14-12(10-5-4-8-13-9-10)15-11-6-2-1-3-7-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6436 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.2408	SlogP: 2.3008	Reactive groups: 0

Topological Properties
Globularity: 0.0586794	Sterimol/B1: 2.86416	Sterimol/B2: 2.94415	Sterimol/B3: 3.24577
Sterimol/B4: 3.83216	Sterimol/L: 14.0686

Surface and Volume Properties
Accessible surface: 413.193	Positive charged surface: 252.18	Negative charged surface: 161.014	Volume: 194.125
Hydrophobic surface: 364.268	Hydrophilic surface: 48.925

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.