MMsINC Database Search


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MMsINC code: MMs00691154

Type: Neutral
Formula: C₁₃H₈ClIN₂O₃

SMILES:

Ic1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1

InChI:

InChI=1/C13H8ClIN2O3/c14-12-6-5-10(17(19)20)7-11(12)13(18)16-9-3-1-8(15)2-4-9/h1-7H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7735 kcal/mol

Physical Properties
Molecular Weight: 402.575 g/mol	logS: -5.87091	SlogP: 4.1051	Reactive groups: 0

Topological Properties
Globularity: 0.0183721	Sterimol/B1: 2.14408	Sterimol/B2: 3.22753	Sterimol/B3: 4.46937
Sterimol/B4: 5.68489	Sterimol/L: 16.4787

Surface and Volume Properties
Accessible surface: 512.847	Positive charged surface: 159.111	Negative charged surface: 353.736	Volume: 264.75
Hydrophobic surface: 403.012	Hydrophilic surface: 109.835

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.