MMsINC Database Search


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MMsINC code: MMs02135484

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₃

SMILES:

Clc1ccc(NC(=O)c2c(onc2C)-c2noc(c2)C)cc1

InChI:

InChI=1/C15H12ClN3O3/c1-8-7-12(19-21-8)14-13(9(2)18-22-14)15(20)17-11-5-3-10(16)4-6-11/h3-7H,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2153 kcal/mol

Physical Properties
Molecular Weight: 317.732 g/mol	logS: -4.37262	SlogP: 3.85214	Reactive groups: 0

Topological Properties
Globularity: 0.0729962	Sterimol/B1: 2.67378	Sterimol/B2: 3.1302	Sterimol/B3: 3.75975
Sterimol/B4: 9.10982	Sterimol/L: 15.0188

Surface and Volume Properties
Accessible surface: 545.435	Positive charged surface: 251.541	Negative charged surface: 293.894	Volume: 275.25
Hydrophobic surface: 468.201	Hydrophilic surface: 77.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.