MMsINC Database Search


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

MMsINC code: MMs02327097

Type: Ionized
Formula: C₁₁H₁₉N₆O₂+

SMILES:

O=C1NC(=O)N(c2nnn(c12)CC[NH+](C)C)CCC

InChI:

InChI=1/C11H18N6O2/c1-4-5-16-9-8(10(18)12-11(16)19)17(14-13-9)7-6-15(2)3/h4-7H2,1-3H3,(H,12,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-35.8933 kcal/mol

Physical Properties
Molecular Weight: 267.313 g/mol	logS: -0.54888	SlogP: -1.2312	Reactive groups: 0

Topological Properties
Globularity: 0.0908727	Sterimol/B1: 2.88689	Sterimol/B2: 3.8104	Sterimol/B3: 4.06495
Sterimol/B4: 4.95907	Sterimol/L: 14.7765

Surface and Volume Properties
Accessible surface: 490.907	Positive charged surface: 375.977	Negative charged surface: 114.93	Volume: 253.875
Hydrophobic surface: 278.622	Hydrophilic surface: 212.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs02327096
NCID-ZINC01696318