MMsINC Database Search


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MMsINC code: MMs01183179

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1cc(N)ccc1-c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C14H11ClN2O/c1-8-3-2-4-12-13(8)17-14(18-12)10-6-5-9(16)7-11(10)15/h2-7H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5668 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -5.31619	SlogP: 4.03882	Reactive groups: 0

Topological Properties
Globularity: 0.00409455	Sterimol/B1: 2.10558	Sterimol/B2: 2.34579	Sterimol/B3: 2.51227
Sterimol/B4: 6.82842	Sterimol/L: 14.5298

Surface and Volume Properties
Accessible surface: 460.634	Positive charged surface: 260.16	Negative charged surface: 200.473	Volume: 236.375
Hydrophobic surface: 370.614	Hydrophilic surface: 90.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.