MMsINC Database Search


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MMsINC code: MMs00047976

Type: Neutral
Formula: C₁₁H₁₁Cl₂N₃O

SMILES:

Clc1cccc(Cl)c1-c1nc(on1)CN(C)C

InChI:

InChI=1/C11H11Cl2N3O/c1-16(2)6-9-14-11(15-17-9)10-7(12)4-3-5-8(10)13/h3-5H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6293 kcal/mol

Physical Properties
Molecular Weight: 272.135 g/mol	logS: -4.52376	SlogP: 3.3714	Reactive groups: 0

Topological Properties
Globularity: 0.0423086	Sterimol/B1: 3.09372	Sterimol/B2: 3.24664	Sterimol/B3: 4.20811
Sterimol/B4: 4.79834	Sterimol/L: 14.1342

Surface and Volume Properties
Accessible surface: 453.99	Positive charged surface: 262.778	Negative charged surface: 191.211	Volume: 231.25
Hydrophobic surface: 413.185	Hydrophilic surface: 40.805

Pharmacophoric Properties
Hydrogen bond donors: 0	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.