MMsINC Database Search


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MMsINC code: MMs00055485

Type: Neutral
Formula: C₁₄H₁₃Cl₂N₃O

SMILES:

Clc1nc(Cl)cc(NC(=O)NCCc2ccccc2)c1

InChI:

InChI=1/C14H13Cl2N3O/c15-12-8-11(9-13(16)19-12)18-14(20)17-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3284 kcal/mol

Physical Properties
Molecular Weight: 310.184 g/mol	logS: -4.09052	SlogP: 3.75257	Reactive groups: 0

Topological Properties
Globularity: 0.0458389	Sterimol/B1: 3.11818	Sterimol/B2: 3.94421	Sterimol/B3: 4.21638
Sterimol/B4: 4.83258	Sterimol/L: 17.9029

Surface and Volume Properties
Accessible surface: 550.296	Positive charged surface: 253.085	Negative charged surface: 297.21	Volume: 272.25
Hydrophobic surface: 452.639	Hydrophilic surface: 97.657

Pharmacophoric Properties
Hydrogen bond donors: 2	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.