MMsINC Database Search


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MMsINC code: MMs02956219

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₃O₂

SMILES:

Clc1cc(Cl)cc(C(=O)NNC(=C)c2ccc(N)cc2)c1O

InChI:

InChI=1/C15H13Cl2N3O2/c1-8(9-2-4-11(18)5-3-9)19-20-15(22)12-6-10(16)7-13(17)14(12)21/h2-7,19,21H,1,18H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.1 kcal/mol

Physical Properties
Molecular Weight: 338.194 g/mol	logS: -4.38549	SlogP: 3.1865	Reactive groups: 1

Topological Properties
Globularity: 0.000981312	Sterimol/B1: 2.097	Sterimol/B2: 2.2272	Sterimol/B3: 3.09469
Sterimol/B4: 6.43634	Sterimol/L: 17.8285

Surface and Volume Properties
Accessible surface: 556.529	Positive charged surface: 237.033	Negative charged surface: 319.496	Volume: 288.875
Hydrophobic surface: 377.45	Hydrophilic surface: 179.079

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.