MMsINC Database Search


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

NCID-ZINC01686044

MMsINC code: MMs02319108

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

N(N)C(C)c1ccccc1

InChI:

InChI=1/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5479 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.35694	SlogP: 1.3064	Reactive groups: 0

Topological Properties
Globularity: 0.176769	Sterimol/B1: 2.10999	Sterimol/B2: 2.77022	Sterimol/B3: 4.41849
Sterimol/B4: 4.86308	Sterimol/L: 9.68582

Surface and Volume Properties
Accessible surface: 331.787	Positive charged surface: 219.116	Negative charged surface: 112.671	Volume: 148.375
Hydrophobic surface: 230.252	Hydrophilic surface: 101.535

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

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

MMs02319109
NCID-ZINC01686044