MMsINC Database Search


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MMsINC code: MMs00102078

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C14H10Cl2N2O3/c1-8-2-4-10(18(20)21)7-13(8)17-14(19)11-5-3-9(15)6-12(11)16/h2-7H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.029 kcal/mol

Physical Properties
Molecular Weight: 325.151 g/mol	logS: -5.77415	SlogP: 4.46232	Reactive groups: 0

Topological Properties
Globularity: 0.0189696	Sterimol/B1: 2.0659	Sterimol/B2: 2.71382	Sterimol/B3: 2.88656
Sterimol/B4: 8.05362	Sterimol/L: 15.6276

Surface and Volume Properties
Accessible surface: 510.909	Positive charged surface: 182.413	Negative charged surface: 328.496	Volume: 264.25
Hydrophobic surface: 409.181	Hydrophilic surface: 101.728

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.