MMsINC Database Search


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MMsINC code: MMs00322262

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₄

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0127 kcal/mol

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

Topological Properties
Globularity: 0.0717654	Sterimol/B1: 3.36727	Sterimol/B2: 4.00607	Sterimol/B3: 4.09209
Sterimol/B4: 6.15616	Sterimol/L: 18.0488

Surface and Volume Properties
Accessible surface: 575.398	Positive charged surface: 257.878	Negative charged surface: 317.52	Volume: 306.875
Hydrophobic surface: 429.144	Hydrophilic surface: 146.254

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.