MMsINC Database Search


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MMsINC code: MMs00589178

Type: Neutral
Formula: C₁₈H₁₃NO₂

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H13NO2/c20-18(16-7-4-12-19-13-16)21-17-10-8-15(9-11-17)14-5-2-1-3-6-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4638 kcal/mol

Physical Properties
Molecular Weight: 275.307 g/mol	logS: -4.66718	SlogP: 3.9678	Reactive groups: 0

Topological Properties
Globularity: 0.0288142	Sterimol/B1: 3.14035	Sterimol/B2: 3.47195	Sterimol/B3: 3.53564
Sterimol/B4: 4.28813	Sterimol/L: 18.3389

Surface and Volume Properties
Accessible surface: 519.327	Positive charged surface: 290.006	Negative charged surface: 219.322	Volume: 269.5
Hydrophobic surface: 472.979	Hydrophilic surface: 46.348

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.