MMsINC Database Search


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MMsINC code: MMs02174867

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃O₂

SMILES:

Clc1cncc(Cl)c1Oc1ccc(cc1)C/C(=N\O)/N

InChI:

InChI=1/C13H11Cl2N3O2/c14-10-6-17-7-11(15)13(10)20-9-3-1-8(2-4-9)5-12(16)18-19/h1-4,6-7,19H,5H2,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4666 kcal/mol

Physical Properties
Molecular Weight: 312.156 g/mol	logS: -3.50684	SlogP: 3.46957	Reactive groups: 0

Topological Properties
Globularity: 0.106957	Sterimol/B1: 3.00607	Sterimol/B2: 3.42247	Sterimol/B3: 4.59853
Sterimol/B4: 5.70851	Sterimol/L: 14.0194

Surface and Volume Properties
Accessible surface: 515.977	Positive charged surface: 292.609	Negative charged surface: 223.368	Volume: 261.875
Hydrophobic surface: 366.014	Hydrophilic surface: 149.963

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.