MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03384739

Type: Neutral
Formula: C₉H₁₀Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1CCNC(=O)N

InChI:

InChI=1/C9H10Cl2N2O/c10-7-2-1-3-8(11)6(7)4-5-13-9(12)14/h1-3H,4-5H2,(H3,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.65186 kcal/mol

Physical Properties
Molecular Weight: 233.098 g/mol	logS: -3.00827	SlogP: 2.20417	Reactive groups: 0

Topological Properties
Globularity: 0.0733676	Sterimol/B1: 3.151	Sterimol/B2: 3.48088	Sterimol/B3: 4.74514
Sterimol/B4: 4.74556	Sterimol/L: 13.2134

Surface and Volume Properties
Accessible surface: 415.305	Positive charged surface: 198.536	Negative charged surface: 216.769	Volume: 196.75
Hydrophobic surface: 281.56	Hydrophilic surface: 133.745

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.