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ACROSORGANICS-ZINC00126846

MMsINC code: MMs00004335

Type: Neutral
Formula: C₇H₈ClN₂+

SMILES:

Clc1ccc(cc1)C(=[NH2+])N

InChI:

InChI=1/C7H7ClN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6001 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.608 g/mol	logS: -2.54766	SlogP: -0.1956	Reactive groups: 0

Topological Properties
Globularity: 0.0742133	Sterimol/B1: 2.17204	Sterimol/B2: 2.39959	Sterimol/B3: 2.83005
Sterimol/B4: 4.72551	Sterimol/L: 11.0044

Surface and Volume Properties
Accessible surface: 335.112	Positive charged surface: 185.294	Negative charged surface: 149.818	Volume: 144.875
Hydrophobic surface: 210.626	Hydrophilic surface: 124.486

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

MMs00004336
ACROSORGANICS-ZINC00126846