MMsINC Database Search


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MMsINC code: MMs01085197

Type: Neutral
Formula: C₉H₁₀Cl₂N₂O

SMILES:

Clc1cc(OCC(NC)=N)ccc1Cl

InChI:

InChI=1/C9H10Cl2N2O/c1-13-9(12)5-14-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.326 kcal/mol

Physical Properties
Molecular Weight: 233.098 g/mol	logS: -3.27717	SlogP: 2.56887	Reactive groups: 1

Topological Properties
Globularity: 0.0123064	Sterimol/B1: 2.37567	Sterimol/B2: 2.37628	Sterimol/B3: 4.02946
Sterimol/B4: 4.8688	Sterimol/L: 14.7087

Surface and Volume Properties
Accessible surface: 432.754	Positive charged surface: 235.535	Negative charged surface: 197.22	Volume: 200
Hydrophobic surface: 357.649	Hydrophilic surface: 75.105

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.