MMsINC Database Search


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MMsINC code: MMs02809672

Type: Neutral
Formula: C₁₃H₉NO₃

SMILES:

O(C(=O)c1cccnc1)c1ccccc1C=O

InChI:

InChI=1/C13H9NO3/c15-9-11-4-1-2-6-12(11)17-13(16)10-5-3-7-14-8-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9904 kcal/mol

Physical Properties
Molecular Weight: 227.219 g/mol	logS: -2.24691	SlogP: 2.1133	Reactive groups: 1

Topological Properties
Globularity: 0.0800576	Sterimol/B1: 3.4041	Sterimol/B2: 3.69701	Sterimol/B3: 3.78446
Sterimol/B4: 5.2118	Sterimol/L: 14.0816

Surface and Volume Properties
Accessible surface: 430.79	Positive charged surface: 256.492	Negative charged surface: 174.298	Volume: 211.75
Hydrophobic surface: 329.653	Hydrophilic surface: 101.137

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.