MMsINC Database Search


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MMsINC code: MMs03929072

Type: Neutral
Formula: C₁₆H₁₁ClN₂O

SMILES:

Clc1cc2nc([nH]c2cc1)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C16H11ClN2O/c17-12-7-8-13-14(10-12)19-16(18-13)15(20)9-6-11-4-2-1-3-5-11/h1-10H,(H,18,19)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2122 kcal/mol

Physical Properties
Molecular Weight: 282.73 g/mol	logS: -4.94932	SlogP: 4.1124	Reactive groups: 1

Topological Properties
Globularity: 9.45734e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09901	Sterimol/B3: 3.77866
Sterimol/B4: 5.7544	Sterimol/L: 16.7006

Surface and Volume Properties
Accessible surface: 518.842	Positive charged surface: 233.08	Negative charged surface: 285.762	Volume: 260.75
Hydrophobic surface: 441.82	Hydrophilic surface: 77.022

Pharmacophoric Properties
Hydrogen bond donors: 2	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.