MMsINC Database Search


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MMsINC code: MMs01079066

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1ccccc1\C=N\N=C\c1ccccc1O

InChI:

InChI=1/C14H11ClN2O/c15-13-7-3-1-5-11(13)9-16-17-10-12-6-2-4-8-14(12)18/h1-10,18H/b16-9+,17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4328 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -3.86524	SlogP: 3.4986	Reactive groups: 0

Topological Properties
Globularity: 0.00139109	Sterimol/B1: 2.14433	Sterimol/B2: 2.1636	Sterimol/B3: 3.27032
Sterimol/B4: 4.8677	Sterimol/L: 16.3455

Surface and Volume Properties
Accessible surface: 485.512	Positive charged surface: 268.047	Negative charged surface: 217.465	Volume: 240.125
Hydrophobic surface: 406.817	Hydrophilic surface: 78.695

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.