MMsINC Database Search


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

MMsINC code: MMs02886123

Type: Neutral
Formula: C₁₁H₁₅ClN₄O₂

SMILES:

Clc1ncc(cc1)CN(\C(\NC)=C/[N+](=O)[O-])CC

InChI:

InChI=1/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8369 kcal/mol

Physical Properties
Molecular Weight: 270.72 g/mol	logS: -2.29268	SlogP: 2.1183	Reactive groups: 1

Topological Properties
Globularity: 0.289481	Sterimol/B1: 2.4061	Sterimol/B2: 3.88991	Sterimol/B3: 4.90869
Sterimol/B4: 7.20552	Sterimol/L: 12.6555

Surface and Volume Properties
Accessible surface: 470.698	Positive charged surface: 259.65	Negative charged surface: 211.048	Volume: 246.75
Hydrophobic surface: 327.268	Hydrophilic surface: 143.43

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: no related molecules available.