MMsINC Database Search


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

MMsINC code: MMs03055423

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1cc(N2CCNCC2)c(cc1)C

InChI:

InChI=1/C11H15N3O2/c1-9-2-3-10(14(15)16)8-11(9)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.641 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -2.17877	SlogP: 1.31282	Reactive groups: 0

Topological Properties
Globularity: 0.155428	Sterimol/B1: 2.23889	Sterimol/B2: 3.53963	Sterimol/B3: 3.64498
Sterimol/B4: 7.89048	Sterimol/L: 12.1184

Surface and Volume Properties
Accessible surface: 421.7	Positive charged surface: 269.837	Negative charged surface: 151.863	Volume: 213.5
Hydrophobic surface: 298.192	Hydrophilic surface: 123.508

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03055424
PUBCHEM-ZINC03716174