MMsINC Database Search


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

BACHEM-ZINC02560941

MMsINC code: MMs00484050

Type: Ionized
Formula: C₄H₁₁N₂O+

SMILES:

O=C(NC)C([NH3+])C

InChI:

InChI=1/C4H10N2O/c1-3(5)4(7)6-2/h3H,5H2,1-2H3,(H,6,7)/p+1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0059 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 103.145 g/mol	logS: 0.24271	SlogP: -1.6372	Reactive groups: 0

Topological Properties
Globularity: 0.11815	Sterimol/B1: 2.28317	Sterimol/B2: 2.57453	Sterimol/B3: 3.26743
Sterimol/B4: 4.5747	Sterimol/L: 9.29189

Surface and Volume Properties
Accessible surface: 291.3	Positive charged surface: 244.983	Negative charged surface: 46.3164	Volume: 111.75
Hydrophobic surface: 156.666	Hydrophilic surface: 134.634

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

Parent related molecule:

MMs00484049
BACHEM-ZINC02560941