MMsINC Database Search


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MMsINC code: MMs00800854

Type: Neutral
Formula: C₁₆H₇ClN₂O₄

SMILES:

ClC1=C2Oc3cc([N+](=O)[O-])ccc3N=C2c2c(cccc2)C1=O

InChI:

InChI=1/C16H7ClN2O4/c17-13-15(20)10-4-2-1-3-9(10)14-16(13)23-12-7-8(19(21)22)5-6-11(12)18-14/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1619 kcal/mol

Physical Properties
Molecular Weight: 326.695 g/mol	logS: -6.77403	SlogP: 3.8636	Reactive groups: 1

Topological Properties
Globularity: 6.01237e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09827	Sterimol/B3: 3.54675
Sterimol/B4: 6.96852	Sterimol/L: 15.6955

Surface and Volume Properties
Accessible surface: 500.604	Positive charged surface: 199.647	Negative charged surface: 300.956	Volume: 262.5
Hydrophobic surface: 368.409	Hydrophilic surface: 132.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.