MMsINC Database Search


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MMsINC code: MMs00323499

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)=141.039 kcal/mol

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

Topological Properties
Globularity: 0.168933	Sterimol/B1: 3.51878	Sterimol/B2: 3.91421	Sterimol/B3: 4.43348
Sterimol/B4: 5.22534	Sterimol/L: 12.6759

Surface and Volume Properties
Accessible surface: 447.216	Positive charged surface: 219.415	Negative charged surface: 227.801	Volume: 227.875
Hydrophobic surface: 283.552	Hydrophilic surface: 163.664

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

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Ions/Tautomers related molecules: no related molecules available.