MMsINC Database Search


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MMsINC code: MMs01068413

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)C1=CNc2nc(ccc2C1=O)C

InChI:

InChI=1/C16H11ClN2O2/c1-9-2-7-12-15(21)13(8-18-16(12)19-9)14(20)10-3-5-11(17)6-4-10/h2-8H,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8874 kcal/mol

Physical Properties
Molecular Weight: 298.729 g/mol	logS: -4.1173	SlogP: 3.41842	Reactive groups: 1

Topological Properties
Globularity: 0.0638854	Sterimol/B1: 2.738	Sterimol/B2: 3.98734	Sterimol/B3: 4.11044
Sterimol/B4: 4.76086	Sterimol/L: 15.8936

Surface and Volume Properties
Accessible surface: 511.705	Positive charged surface: 243.912	Negative charged surface: 267.793	Volume: 263.875
Hydrophobic surface: 403.428	Hydrophilic surface: 108.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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.