MMsINC Database Search


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MMsINC code: MMs00510177

Type: Neutral
Formula: C₁₂H₁₁Cl₂N₃O

SMILES:

Clc1cc(NC(=O)c2n(ncc2)CC)ccc1Cl

InChI:

InChI=1/C12H11Cl2N3O/c1-2-17-11(5-6-15-17)12(18)16-8-3-4-9(13)10(14)7-8/h3-7H,2H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7977 kcal/mol

Physical Properties
Molecular Weight: 284.146 g/mol	logS: -3.63363	SlogP: 3.7285	Reactive groups: 0

Topological Properties
Globularity: 0.0330179	Sterimol/B1: 2.09902	Sterimol/B2: 3.02268	Sterimol/B3: 3.34735
Sterimol/B4: 6.64088	Sterimol/L: 14.0239

Surface and Volume Properties
Accessible surface: 480.539	Positive charged surface: 237.945	Negative charged surface: 242.593	Volume: 242.375
Hydrophobic surface: 409.514	Hydrophilic surface: 71.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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.