MMsINC Database Search


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

MMsINC code: MMs02518569

Type: Neutral
Formula: C₁₀H₁₂ClN₂+

SMILES:

Clc1ncc(cc1)C1C2[NH2+]CC2C1

InChI:

InChI=1/C10H11ClN2/c11-9-2-1-6(4-12-9)8-3-7-5-13-10(7)8/h1-2,4,7-8,10,13H,3,5H2/p+1/t7-,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2449 kcal/mol

Physical Properties
Molecular Weight: 195.673 g/mol	logS: -1.40021	SlogP: 0.7841	Reactive groups: 0

Topological Properties
Globularity: 0.163971	Sterimol/B1: 2.97904	Sterimol/B2: 3.38442	Sterimol/B3: 3.74444
Sterimol/B4: 4.53311	Sterimol/L: 12.3247

Surface and Volume Properties
Accessible surface: 387.965	Positive charged surface: 130.565	Negative charged surface: 120.092	Volume: 187.75
Hydrophobic surface: 305.495	Hydrophilic surface: 82.47

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

Ions/Tautomers related molecules

MMs02518570
NCID-ZINC06040311