MMsINC Database Search


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

PUBCHEM-ZINC01444865

MMsINC code: MMs02806283

Type: Neutral
Formula: C₉H₁₂N₂

SMILES:

NC(=N)c1ccccc1CC

InChI:

InChI=1/C9H12N2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8867 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 148.209 g/mol	logS: -2.8269	SlogP: 1.53304	Reactive groups: 0

Topological Properties
Globularity: 0.0941363	Sterimol/B1: 2.12305	Sterimol/B2: 2.40026	Sterimol/B3: 3.44603
Sterimol/B4: 6.41209	Sterimol/L: 9.37853

Surface and Volume Properties
Accessible surface: 343.649	Positive charged surface: 228.903	Negative charged surface: 114.745	Volume: 159.25
Hydrophobic surface: 231.952	Hydrophilic surface: 111.697

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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

MMs02806284
PUBCHEM-ZINC01444865