MMsINC Database Search


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

MMsINC code: MMs02358202

Type: Neutral
Formula: C₉H₁₃ClN₃+

SMILES:

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

InChI:

InChI=1/C9H12ClN3/c1-13(2)9(11)12-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H2,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.8427 kcal/mol

Physical Properties
Molecular Weight: 198.677 g/mol	logS: -2.23286	SlogP: 0.4286	Reactive groups: 0

Topological Properties
Globularity: 0.055158	Sterimol/B1: 2.29555	Sterimol/B2: 3.1149	Sterimol/B3: 3.27848
Sterimol/B4: 3.98191	Sterimol/L: 13.7429

Surface and Volume Properties
Accessible surface: 412.975	Positive charged surface: 275.474	Negative charged surface: 137.501	Volume: 194.375
Hydrophobic surface: 348.204	Hydrophilic surface: 64.771

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02358203
NCID-ZINC01737083