MMsINC Database Search


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

MMsINC code: MMs00382235

Type: Neutral
Formula: C₁₀H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(NCCCCN)cc1

InChI:

InChI=1/C10H15N3O2/c11-7-1-2-8-12-9-3-5-10(6-4-9)13(14)15/h3-6,12H,1-2,7-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5893 kcal/mol

Physical Properties
Molecular Weight: 209.249 g/mol	logS: -2.06647	SlogP: 1.7456	Reactive groups: 0

Topological Properties
Globularity: 0.0159133	Sterimol/B1: 2.31877	Sterimol/B2: 2.50853	Sterimol/B3: 2.53554
Sterimol/B4: 5.22969	Sterimol/L: 16.2868

Surface and Volume Properties
Accessible surface: 448.221	Positive charged surface: 280.238	Negative charged surface: 167.983	Volume: 203.375
Hydrophobic surface: 277.968	Hydrophilic surface: 170.253

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

MMs00382236
ASINEX-ZINC04851822