MMsINC Database Search


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MMsINC code: MMs03138580

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₂

SMILES:

Clc1cc(N=Nc2cc(C=O)c(O)cc2)ccc1C

InChI:

InChI=1/C14H11ClN2O2/c1-9-2-3-12(7-13(9)15)17-16-11-4-5-14(19)10(6-11)8-18/h2-8,19H,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8527 kcal/mol

Physical Properties
Molecular Weight: 274.707 g/mol	logS: -3.8166	SlogP: 4.58192	Reactive groups: 1

Topological Properties
Globularity: 0.00443344	Sterimol/B1: 2.08658	Sterimol/B2: 2.50729	Sterimol/B3: 4.42422
Sterimol/B4: 4.57254	Sterimol/L: 15.5621

Surface and Volume Properties
Accessible surface: 498.781	Positive charged surface: 251.576	Negative charged surface: 247.205	Volume: 247.125
Hydrophobic surface: 393.751	Hydrophilic surface: 105.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.