MMsINC Database Search


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MMsINC code: MMs01066735

Type: Neutral
Formula: C₁₂H₁₂ClN₃O

SMILES:

Clc1ccc(cc1)CNC(=O)c1[nH]nc(c1)C

InChI:

InChI=1/C12H12ClN3O/c1-8-6-11(16-15-8)12(17)14-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.086 kcal/mol

Physical Properties
Molecular Weight: 249.701 g/mol	logS: -2.93555	SlogP: 2.56792	Reactive groups: 0

Topological Properties
Globularity: 0.065149	Sterimol/B1: 3.28451	Sterimol/B2: 3.61897	Sterimol/B3: 3.61959
Sterimol/B4: 4.73266	Sterimol/L: 16.1589

Surface and Volume Properties
Accessible surface: 485.98	Positive charged surface: 246.555	Negative charged surface: 239.425	Volume: 228.375
Hydrophobic surface: 376.635	Hydrophilic surface: 109.345

Pharmacophoric Properties
Hydrogen bond donors: 3	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.