MMsINC Database Search


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MMsINC code: MMs00787184

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₃

SMILES:

Clc1ccc(NC(=O)\C(=C/c2cc([N+](=O)[O-])ccc2)\c2ccccc2)cc1

InChI:

InChI=1/C21H15ClN2O3/c22-17-9-11-18(12-10-17)23-21(25)20(16-6-2-1-3-7-16)14-15-5-4-8-19(13-15)24(26)27/h1-14H,(H,23,25)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.939 kcal/mol

Physical Properties
Molecular Weight: 378.815 g/mol	logS: -7.1627	SlogP: 5.4275	Reactive groups: 0

Topological Properties
Globularity: 0.0565711	Sterimol/B1: 2.49963	Sterimol/B2: 3.25985	Sterimol/B3: 4.16348
Sterimol/B4: 8.73112	Sterimol/L: 18.8799

Surface and Volume Properties
Accessible surface: 607.577	Positive charged surface: 267.194	Negative charged surface: 340.383	Volume: 341.75
Hydrophobic surface: 495.214	Hydrophilic surface: 112.363

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.