MMsINC Database Search


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MMsINC code: MMs02209762

Type: Neutral
Formula: C₈H₈Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1/C(=N/O)/CN

InChI:

InChI=1/C8H8Cl2N2O/c9-5-1-2-6(7(10)3-5)8(4-11)12-13/h1-3,13H,4,11H2/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0664 kcal/mol

Physical Properties
Molecular Weight: 219.071 g/mol	logS: -2.66495	SlogP: 2.1304	Reactive groups: 0

Topological Properties
Globularity: 0.149185	Sterimol/B1: 2.27811	Sterimol/B2: 3.30533	Sterimol/B3: 4.34011
Sterimol/B4: 5.09923	Sterimol/L: 12.3026

Surface and Volume Properties
Accessible surface: 392.205	Positive charged surface: 187.281	Negative charged surface: 204.924	Volume: 181.25
Hydrophobic surface: 264.331	Hydrophilic surface: 127.874

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02209763
NANOSIN-ZINC04737206