MMsINC Database Search


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MMsINC code: MMs00322949

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₄

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)Nc2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C17H14ClN3O4/c18-12-4-6-14(7-5-12)20-10-11(8-16(20)22)17(23)19-13-2-1-3-15(9-13)21(24)25/h1-7,9,11H,8,10H2,(H,19,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3057 kcal/mol

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

Topological Properties
Globularity: 0.0247373	Sterimol/B1: 2.24334	Sterimol/B2: 3.22308	Sterimol/B3: 4.04123
Sterimol/B4: 6.40083	Sterimol/L: 18.4396

Surface and Volume Properties
Accessible surface: 579.128	Positive charged surface: 258.981	Negative charged surface: 320.147	Volume: 306.125
Hydrophobic surface: 425.868	Hydrophilic surface: 153.26

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.