MMsINC Database Search


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

MMsINC code: MMs02387539

Type: Neutral
Formula: C₉H₁₀N₃O₂+

SMILES:

OC(=O)C(N)Cc1ccc([N+]#N)cc1

InChI:

InChI=1/C9H9N3O2/c10-8(9(13)14)5-6-1-3-7(12-11)4-2-6/h1-4,8H,5,10H2/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8332 kcal/mol

Physical Properties
Molecular Weight: 192.198 g/mol	logS: -1.14773	SlogP: 1.12555	Reactive groups: 0

Topological Properties
Globularity: 0.0628362	Sterimol/B1: 2.43644	Sterimol/B2: 2.44076	Sterimol/B3: 3.56961
Sterimol/B4: 4.77799	Sterimol/L: 13.5493

Surface and Volume Properties
Accessible surface: 386.961	Positive charged surface: 195.868	Negative charged surface: 191.093	Volume: 175.625
Hydrophobic surface: 182.089	Hydrophilic surface: 204.872

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules: no related molecules available.