MMsINC Database Search


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

MMsINC code: MMs02209763

Type: Ionized
Formula: C₈H₉Cl₂N₂O+

SMILES:

Clc1cc(Cl)ccc1/C(=N/O)/C[NH3+]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9555 kcal/mol

Physical Properties
Molecular Weight: 220.079 g/mol	logS: -2.64056	SlogP: 1.4136	Reactive groups: 0

Topological Properties
Globularity: 0.161109	Sterimol/B1: 2.57278	Sterimol/B2: 3.2621	Sterimol/B3: 4.1197
Sterimol/B4: 4.92496	Sterimol/L: 12.0457

Surface and Volume Properties
Accessible surface: 392.399	Positive charged surface: 201.598	Negative charged surface: 190.801	Volume: 185.875
Hydrophobic surface: 258.696	Hydrophilic surface: 133.703

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

Parent related molecule:

MMs02209762
NANOSIN-ZINC04737206