MMsINC Database Search


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MMsINC code: MMs00535648

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₄

SMILES:

Clc1cc(\C=N\c2cc(ccc2O)C)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C14H11ClN2O4/c1-8-2-3-13(18)11(4-8)16-7-9-5-10(15)6-12(14(9)19)17(20)21/h2-7,18-19H,1H3/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0373 kcal/mol

Physical Properties
Molecular Weight: 306.705 g/mol	logS: -4.58416	SlogP: 3.71842	Reactive groups: 0

Topological Properties
Globularity: 0.0352675	Sterimol/B1: 2.28543	Sterimol/B2: 3.6462	Sterimol/B3: 3.66532
Sterimol/B4: 6.38601	Sterimol/L: 14.7603

Surface and Volume Properties
Accessible surface: 514.495	Positive charged surface: 245.189	Negative charged surface: 269.306	Volume: 258
Hydrophobic surface: 356.24	Hydrophilic surface: 158.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.