MMsINC Database Search


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MMsINC code: MMs00677775

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₄

SMILES:

Clc1ccccc1N1CC(CC1=O)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H14ClN3O4/c18-14-6-1-2-7-15(14)20-10-11(8-16(20)22)17(23)19-12-4-3-5-13(9-12)21(24)25/h1-7,9,11H,8,10H2,(H,19,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2115 kcal/mol

Physical Properties
Molecular Weight: 359.769 g/mol	logS: -4.78917	SlogP: 3.2398	Reactive groups: 0

Topological Properties
Globularity: 0.0439025	Sterimol/B1: 3.10702	Sterimol/B2: 3.18221	Sterimol/B3: 4.2791
Sterimol/B4: 7.27838	Sterimol/L: 16.0733

Surface and Volume Properties
Accessible surface: 565.848	Positive charged surface: 257.742	Negative charged surface: 308.106	Volume: 306.875
Hydrophobic surface: 419.476	Hydrophilic surface: 146.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.