MMsINC Database Search


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MMsINC code: MMs00334750

Type: Neutral
Formula: C₁₆H₁₄ClN₃O

SMILES:

Clc1cc(NC(=O)Cn2c3c(nc2)cccc3)c(cc1)C

InChI:

InChI=1/C16H14ClN3O/c1-11-6-7-12(17)8-14(11)19-16(21)9-20-10-18-13-4-2-3-5-15(13)20/h2-8,10H,9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8798 kcal/mol

Physical Properties
Molecular Weight: 299.761 g/mol	logS: -4.58978	SlogP: 3.90322	Reactive groups: 0

Topological Properties
Globularity: 0.132646	Sterimol/B1: 1.969	Sterimol/B2: 4.21554	Sterimol/B3: 4.39669
Sterimol/B4: 7.96191	Sterimol/L: 14.5022

Surface and Volume Properties
Accessible surface: 533.2	Positive charged surface: 289.746	Negative charged surface: 243.454	Volume: 278.875
Hydrophobic surface: 478.738	Hydrophilic surface: 54.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.