MMsINC Database Search


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MMsINC code: MMs01800105

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1cc2c([nH]cc2CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C17H14ClN3O3/c18-13-3-6-16-15(9-13)12(10-20-16)7-8-19-17(22)11-1-4-14(5-2-11)21(23)24/h1-6,9-10,20H,7-8H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5544 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -5.1748	SlogP: 3.70197	Reactive groups: 0

Topological Properties
Globularity: 0.0535794	Sterimol/B1: 2.50432	Sterimol/B2: 5.0468	Sterimol/B3: 5.11951
Sterimol/B4: 5.51785	Sterimol/L: 18.4999

Surface and Volume Properties
Accessible surface: 582.454	Positive charged surface: 258.413	Negative charged surface: 319.029	Volume: 302.75
Hydrophobic surface: 411.885	Hydrophilic surface: 170.569

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.