MMsINC Database Search


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MMsINC code: MMs01431784

Type: Neutral
Formula: C₁₇H₁₂N₂O₂

SMILES:

O(c1ccc(cc1)C(=O)c1ccccc1)c1ncccn1

InChI:

InChI=1/C17H12N2O2/c20-16(13-5-2-1-3-6-13)14-7-9-15(10-8-14)21-17-18-11-4-12-19-17/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1374 kcal/mol

Physical Properties
Molecular Weight: 276.295 g/mol	logS: -4.745	SlogP: 3.4999	Reactive groups: 0

Topological Properties
Globularity: 0.0526778	Sterimol/B1: 2.46877	Sterimol/B2: 3.17261	Sterimol/B3: 4.1798
Sterimol/B4: 5.08669	Sterimol/L: 16.3923

Surface and Volume Properties
Accessible surface: 506.745	Positive charged surface: 303.984	Negative charged surface: 202.761	Volume: 263.625
Hydrophobic surface: 441.415	Hydrophilic surface: 65.33

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.