MMsINC Database Search


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MMsINC code: MMs02998124

Type: Neutral
Formula: C₁₄H₈Cl₂N₂O₆

SMILES:

ClC(Cl)=C(c1cc([N+](=O)[O-])c(O)cc1)c1cc([N+](=O)[O-])c(O)cc
1

InChI:

InChI=1/C14H8Cl2N2O6/c15-14(16)13(7-1-3-11(19)9(5-7)17(21)22)8-2-4-12(20)10(6-8)18(23)24/h1-6,19-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.3 kcal/mol

Physical Properties
Molecular Weight: 371.132 g/mol	logS: -6.15038	SlogP: 4.03489	Reactive groups: 0

Topological Properties
Globularity: 0.16528	Sterimol/B1: 2.64395	Sterimol/B2: 3.47166	Sterimol/B3: 5.5337
Sterimol/B4: 5.78797	Sterimol/L: 14.9853

Surface and Volume Properties
Accessible surface: 529.791	Positive charged surface: 183.944	Negative charged surface: 345.847	Volume: 281
Hydrophobic surface: 286.31	Hydrophilic surface: 243.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.