MMsINC Database Search


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

APOLLO-ZINC02382639

MMsINC code: MMs00051862

Type: Tautomer
Formula: C₄H₆IN₂+

SMILES:

Ic1[nH+]cn(c1)C

InChI:

InChI=1/C4H5IN2/c1-7-2-4(5)6-3-7/h2-3H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.50732 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 209.01 g/mol	logS: -1.1615	SlogP: 0.803	Reactive groups: 0

Topological Properties
Globularity: 0.0378239	Sterimol/B1: 2.37821	Sterimol/B2: 2.38197	Sterimol/B3: 3.51304
Sterimol/B4: 3.82763	Sterimol/L: 9.81056

Surface and Volume Properties
Accessible surface: 300.433	Positive charged surface: 194.167	Negative charged surface: 106.266	Volume: 124.875
Hydrophobic surface: 199.344	Hydrophilic surface: 101.089

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

search links for this molecule:

Parent related molecule:

MMs00051861
APOLLO-ZINC02382639