MMsINC Database Search


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MMsINC code: MMs03480603

Type: Neutral
Formula: C₁₅H₉ClN₂O₃

SMILES:

Clc1ccc(cc1)/C(=C\c1cc([N+](=O)[O-])ccc1O)/C#N

InChI:

InChI=1/C15H9ClN2O3/c16-13-3-1-10(2-4-13)12(9-17)7-11-8-14(18(20)21)5-6-15(11)19/h1-8,19H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7577 kcal/mol

Physical Properties
Molecular Weight: 300.701 g/mol	logS: -5.18169	SlogP: 4.01798	Reactive groups: 0

Topological Properties
Globularity: 0.0821032	Sterimol/B1: 2.48396	Sterimol/B2: 4.80908	Sterimol/B3: 4.84251
Sterimol/B4: 5.04598	Sterimol/L: 15.8437

Surface and Volume Properties
Accessible surface: 503.471	Positive charged surface: 194.176	Negative charged surface: 309.296	Volume: 260.625
Hydrophobic surface: 331.484	Hydrophilic surface: 171.987

Pharmacophoric Properties
Hydrogen bond donors: 1	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.