MMsINC Database Search


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MMsINC code: MMs00621856

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂O₃

SMILES:

Clc1cc(ccc1C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3053 kcal/mol

Physical Properties
Molecular Weight: 325.151 g/mol	logS: -6.0876	SlogP: 4.46232	Reactive groups: 0

Topological Properties
Globularity: 0.0156521	Sterimol/B1: 2.48917	Sterimol/B2: 3.02275	Sterimol/B3: 4.94508
Sterimol/B4: 5.242	Sterimol/L: 15.6207

Surface and Volume Properties
Accessible surface: 517.253	Positive charged surface: 191.843	Negative charged surface: 325.409	Volume: 265.375
Hydrophobic surface: 410.262	Hydrophilic surface: 106.991

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.