MMsINC Database Search


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MMsINC code: MMs02318815

Type: Tautomer
Formula: C₁₁H₁₃Cl₂N

SMILES:

ClC1Cc2c(cccc2)C1NCCCl

InChI:

InChI=1/C11H13Cl2N/c12-5-6-14-11-9-4-2-1-3-8(9)7-10(11)13/h1-4,10-11,14H,5-7H2/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3277 kcal/mol

Physical Properties
Molecular Weight: 230.138 g/mol	logS: -2.83981	SlogP: 3.23497	Reactive groups: 1

Topological Properties
Globularity: 0.0824598	Sterimol/B1: 2.73731	Sterimol/B2: 2.99955	Sterimol/B3: 3.08498
Sterimol/B4: 7.57998	Sterimol/L: 12.4193

Surface and Volume Properties
Accessible surface: 436.612	Positive charged surface: 208.844	Negative charged surface: 227.768	Volume: 211.25
Hydrophobic surface: 282.967	Hydrophilic surface: 153.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02318814
NCID-ZINC01685670