MMsINC Database Search


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MMsINC code: MMs03120512

Type: Neutral
Formula: C₁₆H₁₁ClN₂O

SMILES:

Clc1ccccc1\C=C\C(=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H11ClN2O/c17-12-6-2-1-5-11(12)9-10-15(20)16-18-13-7-3-4-8-14(13)19-16/h1-10H,(H,18,19)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8744 kcal/mol

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

Topological Properties
Globularity: 8.74943e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0988	Sterimol/B3: 2.55872
Sterimol/B4: 6.53032	Sterimol/L: 16.7004

Surface and Volume Properties
Accessible surface: 510.942	Positive charged surface: 231.313	Negative charged surface: 279.63	Volume: 262
Hydrophobic surface: 433.448	Hydrophilic surface: 77.494

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.