MMsINC Database Search


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MMsINC code: MMs00678489

Type: Neutral
Formula: C₁₃H₈ClIN₂O₃

SMILES:

Ic1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.037 kcal/mol

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

Topological Properties
Globularity: 0.0206407	Sterimol/B1: 2.097	Sterimol/B2: 4.04766	Sterimol/B3: 4.20775
Sterimol/B4: 6.05527	Sterimol/L: 15.0427

Surface and Volume Properties
Accessible surface: 512.469	Positive charged surface: 159.682	Negative charged surface: 352.786	Volume: 262.25
Hydrophobic surface: 402.711	Hydrophilic surface: 109.758

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.