MMsINC Database Search


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MMsINC code: MMs02355647

Type: Neutral
Formula: C₉H₁₂ClN₂+

SMILES:

ClCC(=[NH2+])NCc1ccccc1

InChI:

InChI=1/C9H11ClN2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2989 kcal/mol

Physical Properties
Molecular Weight: 183.662 g/mol	logS: -2.47266	SlogP: 0.439	Reactive groups: 1

Topological Properties
Globularity: 0.139345	Sterimol/B1: 3.34727	Sterimol/B2: 3.39854	Sterimol/B3: 3.64028
Sterimol/B4: 3.65512	Sterimol/L: 13.315

Surface and Volume Properties
Accessible surface: 401.591	Positive charged surface: 235.558	Negative charged surface: 166.032	Volume: 183.625
Hydrophobic surface: 255.469	Hydrophilic surface: 146.122

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

MMs02355648
NCID-ZINC01733095