MMsINC Database Search


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MMsINC code: MMs00042955

Type: Neutral
Formula: C₈H₉Cl₂N₂+

SMILES:

Clc1cccc(Cl)c1CC(=[NH2+])N

InChI:

InChI=1/C8H8Cl2N2/c9-6-2-1-3-7(10)5(6)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)=16.0807 kcal/mol

Physical Properties
Molecular Weight: 204.08 g/mol	logS: -3.34342	SlogP: 0.65217	Reactive groups: 1

Topological Properties
Globularity: 0.122081	Sterimol/B1: 2.18946	Sterimol/B2: 3.59559	Sterimol/B3: 4.79039
Sterimol/B4: 4.79147	Sterimol/L: 10.0013

Surface and Volume Properties
Accessible surface: 363.766	Positive charged surface: 190.458	Negative charged surface: 173.308	Volume: 175.5
Hydrophobic surface: 260.478	Hydrophilic surface: 103.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs00042956
APOLLO-ZINC00115197