MMsINC Database Search


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MMsINC code: MMs03002134

Type: Neutral
Formula: C₁₄H₁₂ClN₃O₃

SMILES:

Clc1cccc(NC(=O)C(=O)N\N=C\c2occc2)c1C

InChI:

InChI=1/C14H12ClN3O3/c1-9-11(15)5-2-6-12(9)17-13(19)14(20)18-16-8-10-4-3-7-21-10/h2-8H,1H3,(H,17,19)(H,18,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1279 kcal/mol

Physical Properties
Molecular Weight: 305.721 g/mol	logS: -4.41301	SlogP: 2.33022	Reactive groups: 0

Topological Properties
Globularity: 0.00985459	Sterimol/B1: 2.01268	Sterimol/B2: 2.53639	Sterimol/B3: 2.85735
Sterimol/B4: 6.70783	Sterimol/L: 18.8589

Surface and Volume Properties
Accessible surface: 541.052	Positive charged surface: 265.743	Negative charged surface: 275.31	Volume: 269
Hydrophobic surface: 404.231	Hydrophilic surface: 136.821

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.