MMsINC Database Search


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

MMsINC code: MMs00090873

Type: Neutral
Formula: C₁₀H₁₀Cl₂N₄O₂

SMILES:

Clc1ncc(cc1)CN/1CCN\C\1=C(\Cl)/[N+](=O)[O-]

InChI:

InChI=1/C10H10Cl2N4O2/c11-8-2-1-7(5-14-8)6-15-4-3-13-10(15)9(12)16(17)18/h1-2,5,13H,3-4,6H2/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.186 kcal/mol

Physical Properties
Molecular Weight: 289.122 g/mol	logS: -3.23435	SlogP: 2.1576	Reactive groups: 1

Topological Properties
Globularity: 0.202421	Sterimol/B1: 3.0125	Sterimol/B2: 4.21946	Sterimol/B3: 4.67173
Sterimol/B4: 5.46104	Sterimol/L: 13.6619

Surface and Volume Properties
Accessible surface: 452.471	Positive charged surface: 225.958	Negative charged surface: 226.513	Volume: 230.625
Hydrophobic surface: 313.014	Hydrophilic surface: 139.457

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.