MMsINC Database Search


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MMsINC code: MMs02757846

Type: Neutral
Formula: C₁₃H₁₂ClN₃O₂

SMILES:

ClC=1N=C(NC(=O)C)C(=O)N(C=1)c1ccc(cc1)C

InChI:

InChI=1/C13H12ClN3O2/c1-8-3-5-10(6-4-8)17-7-11(14)16-12(13(17)19)15-9(2)18/h3-7H,1-2H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5889 kcal/mol

Physical Properties
Molecular Weight: 277.711 g/mol	logS: -3.92511	SlogP: 2.02282	Reactive groups: 0

Topological Properties
Globularity: 0.0488416	Sterimol/B1: 2.6923	Sterimol/B2: 3.16878	Sterimol/B3: 3.46456
Sterimol/B4: 6.89327	Sterimol/L: 15.6796

Surface and Volume Properties
Accessible surface: 499.686	Positive charged surface: 256.408	Negative charged surface: 243.278	Volume: 247.25
Hydrophobic surface: 392.021	Hydrophilic surface: 107.665

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.