MMsINC Database Search


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MMsINC code: MMs00823207

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₃O

SMILES:

Clc1cc(Cl)cc(\C=N\Nc2c3ncccc3ccc2)c1O

InChI:

InChI=1/C16H11Cl2N3O/c17-12-7-11(16(22)13(18)8-12)9-20-21-14-5-1-3-10-4-2-6-19-15(10)14/h1-9,21-22H/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8079 kcal/mol

Physical Properties
Molecular Weight: 332.19 g/mol	logS: -4.70208	SlogP: 4.6932	Reactive groups: 0

Topological Properties
Globularity: 0.00129949	Sterimol/B1: 2.10283	Sterimol/B2: 2.17588	Sterimol/B3: 2.60855
Sterimol/B4: 7.05651	Sterimol/L: 16.9145

Surface and Volume Properties
Accessible surface: 544.348	Positive charged surface: 263.725	Negative charged surface: 275.088	Volume: 286
Hydrophobic surface: 467.229	Hydrophilic surface: 77.119

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.