MMsINC Database Search


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MMsINC code: MMs00617980

Type: Neutral
Formula: C₁₃H₉NO₃

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5815 kcal/mol

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

Topological Properties
Globularity: 0.0510731	Sterimol/B1: 2.34275	Sterimol/B2: 2.81086	Sterimol/B3: 3.66583
Sterimol/B4: 4.20291	Sterimol/L: 15.3654

Surface and Volume Properties
Accessible surface: 440.879	Positive charged surface: 272.658	Negative charged surface: 168.221	Volume: 211.5
Hydrophobic surface: 332.619	Hydrophilic surface: 108.26

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.