MMsINC Database Search


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MMsINC code: MMs01085247

Type: Ionized
Formula: C₈H₉Cl₂N₂O+

SMILES:

Clc1ccc(Cl)cc1OCC(=[NH2+])N

InChI:

InChI=1/C8H8Cl2N2O/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H3,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7057 kcal/mol

Physical Properties
Molecular Weight: 220.079 g/mol	logS: -3.35877	SlogP: 0.4885	Reactive groups: 1

Topological Properties
Globularity: 0.00910145	Sterimol/B1: 2.38584	Sterimol/B2: 2.3873	Sterimol/B3: 4.73268
Sterimol/B4: 5.15091	Sterimol/L: 12.2914

Surface and Volume Properties
Accessible surface: 400.96	Positive charged surface: 205.626	Negative charged surface: 195.334	Volume: 185.75
Hydrophobic surface: 270.379	Hydrophilic surface: 130.581

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

MMs01085246
CHEMSTAR-ZINC03165142