MMsINC Database Search


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MMsINC code: MMs01524321

Type: Neutral
Formula: C₁₄H₁₀ClFN₂O₃

SMILES:

Clc1cc(F)c(NC(=O)c2cc([N+](=O)[O-])c(cc2)C)cc1

InChI:

InChI=1/C14H10ClFN2O3/c1-8-2-3-9(6-13(8)18(20)21)14(19)17-12-5-4-10(15)7-11(12)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)=88.948 kcal/mol

Physical Properties
Molecular Weight: 308.696 g/mol	logS: -5.33484	SlogP: 3.94802	Reactive groups: 0

Topological Properties
Globularity: 0.0138511	Sterimol/B1: 2.52958	Sterimol/B2: 3.06652	Sterimol/B3: 3.19581
Sterimol/B4: 5.41587	Sterimol/L: 16.3787

Surface and Volume Properties
Accessible surface: 504.471	Positive charged surface: 196.092	Negative charged surface: 308.379	Volume: 254.75
Hydrophobic surface: 397.36	Hydrophilic surface: 107.111

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.