MMsINC Database Search


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MMsINC code: MMs02135640

Type: Neutral
Formula: C₁₃H₁₂ClN₃O₃

SMILES:

Clc1ccc(OC=2C(=O)NC(=NC=2C)NC(=O)C)cc1

InChI:

InChI=1/C13H12ClN3O3/c1-7-11(20-10-5-3-9(14)4-6-10)12(19)17-13(15-7)16-8(2)18/h3-6H,1-2H3,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7581 kcal/mol

Physical Properties
Molecular Weight: 293.71 g/mol	logS: -3.76168	SlogP: 1.5722	Reactive groups: 0

Topological Properties
Globularity: 0.0719601	Sterimol/B1: 2.10998	Sterimol/B2: 3.26933	Sterimol/B3: 4.17559
Sterimol/B4: 6.57157	Sterimol/L: 15.9429

Surface and Volume Properties
Accessible surface: 501.31	Positive charged surface: 266.227	Negative charged surface: 235.083	Volume: 253.625
Hydrophobic surface: 373.172	Hydrophilic surface: 128.138

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.