MMsINC Database Search


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

MMsINC code: MMs00015471

Type: Ionized
Formula: C₁₀H₁₄N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1

InChI:

InChI=1/C10H13N3O2/c14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11H,5-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2979 kcal/mol

Physical Properties
Molecular Weight: 208.241 g/mol	logS: -1.99391	SlogP: -0.0218	Reactive groups: 0

Topological Properties
Globularity: 0.065218	Sterimol/B1: 2.50652	Sterimol/B2: 3.14185	Sterimol/B3: 3.5793
Sterimol/B4: 4.74593	Sterimol/L: 13.0444

Surface and Volume Properties
Accessible surface: 403.907	Positive charged surface: 270.48	Negative charged surface: 133.427	Volume: 198.875
Hydrophobic surface: 255.268	Hydrophilic surface: 148.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00015470
ACROSORGANICS-ZINC03860568